1-(4-chlorophenyl)-N-({1-[2-(pyrrolidin-1-yl)acetyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide

• ChemBase编号: 613525
• 分子式: C22H30ClN3O2
• 平均质量: 403.9455
• 单一同位素质量: 403.2026549
• SMILES: C1(CC1)(C(=O)NCC1CN(C(=O)CN2CCCC2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)C(=O)CN1CCCC1
• InChI: InChI=1S/C22H30ClN3O2/c23-19-7-5-18(6-8-19)22(9-10-22)21(28)24-14-17-4-3-13-26(15-17)20(27)16-25-11-1-2-12-25/h5-8,17H,1-4,9-16H2,(H,24,28)
• InChIKey: STMBSWMDJYLSAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-({1-[2-(pyrrolidin-1-yl)acetyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-({1-[2-(pyrrolidin-1-yl)acetyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[1-(1-pyrrolidinylacetyl)-3-piperidinyl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.055462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.10920088
• LogD (pH = 7.4): 1.6501576
• Log P: 2.320201
• 摩尔折射率: 111.5741 cm^3
• 极化性: 43.416245 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: 2.48
• LOG S: -3.84
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6