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

• ChemBase编号: 848581
• 分子式: C25H37N5O
• 平均质量: 423.59418
• 单一同位素质量: 423.29981083
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C25H37N5O/c1-2-30-14-6-9-23(30)18-26-24(31)11-10-20-12-15-29(16-13-20)19-22-17-27-28-25(22)21-7-4-3-5-8-21/h3-5,7-8,17,20,23H,2,6,9-16,18-19H2,1H3,(H,26,31)(H,27,28)
• InChIKey: JXPDVZQAXZWLRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.465745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1776052
• LogD (pH = 7.4): -0.014902231
• Log P: 3.2159336
• 摩尔折射率: 127.3081 cm^3
• 极化性: 50.389706 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.59
• LOG S: -3.19
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 8