N-cyclopropyl-3-{1-[2-(4-phenylpiperidin-1-yl)acetyl]piperidin-4-yl}propanamide

• ChemBase编号: 323546
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: N1(C(=O)CN2CCC(CC2)c2ccccc2)CCC(CC1)CCC(=O)NC1CC1
• Canonical SMILES: O=C(N1CCC(CC1)CCC(=O)NC1CC1)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C24H35N3O2/c28-23(25-22-7-8-22)9-6-19-10-16-27(17-11-19)24(29)18-26-14-12-21(13-15-26)20-4-2-1-3-5-20/h1-5,19,21-22H,6-18H2,(H,25,28)
• InChIKey: SDRLWDWYSIOEFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[2-(4-phenylpiperidin-1-yl)acetyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[2-(4-phenylpiperidin-1-yl)acetyl]piperidin-4-yl}propanamide
• 别名: N-cyclopropyl-3-{1-[(4-phenyl-1-piperidinyl)acetyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.737881
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21158965
• LogD (pH = 7.4): 1.5401093
• Log P: 2.1683302
• 摩尔折射率: 115.962 cm^3
• 极化性: 45.157494 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.2
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7