N'1-[2-(dimethylamino)ethyl]-N'1-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)cyclopropane-1,1-dicarboxamide

• ChemBase ID: 577119
• Molecular Formular: C23H36N4O3
• Molecular Mass: 416.55694
• Monoisotopic Mass: 416.27874103
• SMILES: C1(C(=O)N(CC2CN(Cc3c(OC)cccc3)CCC2)CCN(C)C)(CC1)C(=O)N
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)C1(CC1)C(=O)N)CCN(C)C
• InChI: InChI=1S/C23H36N4O3/c1-25(2)13-14-27(22(29)23(10-11-23)21(24)28)16-18-7-6-12-26(15-18)17-19-8-4-5-9-20(19)30-3/h4-5,8-9,18H,6-7,10-17H2,1-3H3,(H2,24,28)
• InChIKey: KCTYRIQXLCPHIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-[2-(dimethylamino)ethyl]-N'1-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-[2-(dimethylamino)ethyl]-N'1-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)cyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-[2-(dimethylamino)ethyl]-N~1~-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}-1,1-cyclopropanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.27592
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.41857
• LogD (pH = 7.4): -0.90152395
• Log P: 1.2520343
• Molar Refractivity: 118.9641 cm^3
• Polarizability: 46.321175 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.7
• LOG S: -0.57
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 8