N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylcyclobutanecarboxamide

• ChemBase编号: 401208
• 分子式: C20H29ClN2O
• 平均质量: 348.91006
• 单一同位素质量: 348.19684124
• SMILES: C(=O)(N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C)C1CCC1
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)C1CCC1)C
• InChI: InChI=1S/C20H29ClN2O/c1-22(20(24)18-5-2-6-18)14-17-4-3-12-23(15-17)13-11-16-7-9-19(21)10-8-16/h7-10,17-18H,2-6,11-15H2,1H3
• InChIKey: ZKYVLKRLQINMJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylcyclobutanecarboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylcyclobutanecarboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N-methylcyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.537492
• LogD (pH = 7.4): 2.0790288
• Log P: 3.7875712
• 摩尔折射率: 100.6022 cm^3
• 极化性: 39.167885 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.43
• LOG S: -3.72
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6