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

• ChemBase编号: 573463
• 分子式: C20H25ClN2O2
• 平均质量: 360.8777
• 单一同位素质量: 360.16045573
• SMILES: C(=O)(N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C)c1occc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1ccco1)C
• InChI: InChI=1S/C20H25ClN2O2/c1-22(20(24)19-5-3-13-25-19)14-17-4-2-11-23(15-17)12-10-16-6-8-18(21)9-7-16/h3,5-9,13,17H,2,4,10-12,14-15H2,1H3
• InChIKey: LDRCCMSWTJVBSB-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-methylfuran-2-carboxamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylfuran-2-carboxamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.2771974
• LogD (pH = 7.4): 1.8710625
• Log P: 3.4776275
• 摩尔折射率: 101.6634 cm^3
• 极化性: 38.782803 Å^3
• 极化表面积: 36.69 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: 0
• Log P: 3.1
• LOG S: -3.94
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6