N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}cyclobutanecarboxamide

• ChemBase编号: 546001
• 分子式: C17H23ClN2O
• 平均质量: 306.83032
• 单一同位素质量: 306.14989105
• SMILES: C(=O)(NC1CN(Cc2ccc(Cl)cc2)CCC1)C1CCC1
• Canonical SMILES: O=C(C1CCC1)NC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H23ClN2O/c18-15-8-6-13(7-9-15)11-20-10-2-5-16(12-20)19-17(21)14-3-1-4-14/h6-9,14,16H,1-5,10-12H2,(H,19,21)
• InChIKey: VKJVRGSPNHEWOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}cyclobutanecarboxamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}cyclobutanecarboxamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.00527
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5440168
• LogD (pH = 7.4): 3.0241895
• Log P: 3.2304795
• 摩尔折射率: 86.0105 cm^3
• 极化性: 33.71924 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.47
• LOG S: -3.22
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4