N-phenyl-3-{1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidin-4-yl}propanamide

• ChemBase编号: 411052
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: C(=O)(C1(N2CCCC2)CCCC1)N1CCC(CC1)CCC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)C(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C24H35N3O2/c28-22(25-21-8-2-1-3-9-21)11-10-20-12-18-26(19-13-20)23(29)24(14-4-5-15-24)27-16-6-7-17-27/h1-3,8-9,20H,4-7,10-19H2,(H,25,28)
• InChIKey: VSRHQXXSWKTWSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-3-{1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-phenyl-3-{1-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperidin-4-yl}propanamide
• 别名: N-phenyl-3-(1-{[1-(1-pyrrolidinyl)cyclopentyl]carbonyl}-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.203862
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18252584
• LogD (pH = 7.4): 1.7177663
• Log P: 3.4377913
• 摩尔折射率: 117.5176 cm^3
• 极化性: 45.223804 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.25
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6