N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-yl}propanamide

• ChemBase ID: 733648
• Molecular Formular: C21H37N5O
• Molecular Mass: 375.55138
• Monoisotopic Mass: 375.29981083
• SMILES: n1n(ccc1)CCCN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)CCCn1cccn1
• InChI: InChI=1S/C21H37N5O/c1-2-25-13-3-6-20(25)18-22-21(27)8-7-19-9-16-24(17-10-19)12-5-15-26-14-4-11-23-26/h4,11,14,19-20H,2-3,5-10,12-13,15-18H2,1H3,(H,22,27)
• InChIKey: VBRPNJIXDBMGGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[3-(pyrazol-1-yl)propyl]piperidin-4-yl}propanamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[3-(1H-pyrazol-1-yl)propyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.185253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.0927477
• LogD (pH = 7.4): -2.2890952
• Log P: 1.4437414
• Molar Refractivity: 122.1017 cm^3
• Polarizability: 43.00914 Å^3
• Polar Surface Area: 53.4 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: 2.23
• LOG S: -2.66
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 9