(1R,2S)-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-2-propyl-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide

• ChemBase ID: 427142
• Molecular Formular: C25H40N4O
• Molecular Mass: 412.6113
• Monoisotopic Mass: 412.32021192
• SMILES: [C@@H]1(C(=O)N(Cc2ccncc2)CC2CCN(C3CCN(CC3)C)CC2)C[C@@H]1CCC
• Canonical SMILES: CCC[C@H]1C[C@H]1C(=O)N(Cc1ccncc1)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C25H40N4O/c1-3-4-22-17-24(22)25(30)29(18-20-5-11-26-12-6-20)19-21-7-15-28(16-8-21)23-9-13-27(2)14-10-23/h5-6,11-12,21-24H,3-4,7-10,13-19H2,1-2H3/t22-,24+/m0/s1
• InChIKey: DZBLYVQRGAEDPV-LADGPHEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-2-propyl-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide
• IUPAC Traditional name: (1R,2S)-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-2-propyl-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide
• Synonyms: (1R*,2S*)-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-2-propyl-N-(4-pyridinylmethyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.8003407
• LogD (pH = 7.4): -0.36591566
• Log P: 2.39403
• Molar Refractivity: 123.585 cm^3
• Polarizability: 48.346447 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.71
• LOG S: -2.44
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 6