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

• ChemBase编号: 314710
• 分子式: C21H25ClN2O3
• 平均质量: 388.8878
• 单一同位素质量: 388.15537035
• SMILES: C(=O)(C(=O)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C)c1occc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)C(=O)c1ccco1)C
• InChI: InChI=1S/C21H25ClN2O3/c1-23(21(26)20(25)19-5-3-13-27-19)14-17-4-2-11-24(15-17)12-10-16-6-8-18(22)9-7-16/h3,5-9,13,17H,2,4,10-12,14-15H2,1H3
• InChIKey: KWKIZHONFQVHRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.50489205
• LogD (pH = 7.4): 2.2640812
• Log P: 3.3372862
• 摩尔折射率: 106.6049 cm^3
• 极化性: 40.902603 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.26
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7