N-[(3-chlorophenyl)methyl]-N-cyclopropyl-4-(piperidin-3-yl)benzamide

• ChemBase编号: 371758
• 分子式: C22H25ClN2O
• 平均质量: 368.8997
• 单一同位素质量: 368.16554111
• SMILES: N(C(=O)c1ccc(cc1)C1CNCCC1)(C1CC1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN(C(=O)c1ccc(cc1)C1CCCNC1)C1CC1
• InChI: InChI=1S/C22H25ClN2O/c23-20-5-1-3-16(13-20)15-25(21-10-11-21)22(26)18-8-6-17(7-9-18)19-4-2-12-24-14-19/h1,3,5-9,13,19,21,24H,2,4,10-12,14-15H2
• InChIKey: PTZPWIYVMQSNGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-N-cyclopropyl-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-N-cyclopropyl-4-(piperidin-3-yl)benzamide
• 别名: N-(3-chlorobenzyl)-N-cyclopropyl-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0300361
• LogD (pH = 7.4): 1.7425182
• Log P: 4.248339
• 摩尔折射率: 106.9024 cm^3
• 极化性: 41.17721 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.88
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5