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

• ChemBase编号: 573923
• 分子式: C25H37N5O
• 平均质量: 423.59418
• 单一同位素质量: 423.29981083
• SMILES: n1(nccc1)c1cc(CN2CCC(CCC(=O)NCC3N(CCC3)CC)CC2)ccc1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C25H37N5O/c1-2-29-14-4-8-24(29)19-26-25(31)10-9-21-11-16-28(17-12-21)20-22-6-3-7-23(18-22)30-15-5-13-27-30/h3,5-7,13,15,18,21,24H,2,4,8-12,14,16-17,19-20H2,1H3,(H,26,31)
• InChIKey: HDYIRPYELWSIEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.078728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4550457
• LogD (pH = 7.4): -0.3321906
• Log P: 2.9644923
• 摩尔折射率: 127.2182 cm^3
• 极化性: 49.69403 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 3.75
• LOG S: -3.92
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 8