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

• ChemBase编号: 480312
• 分子式: C22H26ClN3O
• 平均质量: 383.91434
• 单一同位素质量: 383.17644015
• SMILES: C1(CC1)(C(=O)NCC1CN(Cc2ncccc2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C22H26ClN3O/c23-19-8-6-18(7-9-19)22(10-11-22)21(27)25-14-17-4-3-13-26(15-17)16-20-5-1-2-12-24-20/h1-2,5-9,12,17H,3-4,10-11,13-16H2,(H,25,27)
• InChIKey: CFRSNVHDHJNLPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.852513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3283157
• LogD (pH = 7.4): 2.9910543
• Log P: 3.384283
• 摩尔折射率: 108.2664 cm^3
• 极化性: 42.4133 Å^3
• 极化表面积: 45.23 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: 2.71
• LOG S: -4.62
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6