4-chloro-N-ethyl-2-fluoro-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 402498
• 分子式: C24H30ClFN2O2
• 平均质量: 432.9586032
• 单一同位素质量: 432.19798411
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(OC)ccc3)CCC2)CC)c(cc(cc1)Cl)F
• Canonical SMILES: COc1cccc(c1)CCN1CCCC(C1)CN(C(=O)c1ccc(cc1F)Cl)CC
• InChI: InChI=1S/C24H30ClFN2O2/c1-3-28(24(29)22-10-9-20(25)15-23(22)26)17-19-7-5-12-27(16-19)13-11-18-6-4-8-21(14-18)30-2/h4,6,8-10,14-15,19H,3,5,7,11-13,16-17H2,1-2H3
• InChIKey: NSWVICMGUVEEBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6476886
• LogD (pH = 7.4): 3.3089068
• Log P: 4.7592196
• 摩尔折射率: 120.7007 cm^3
• 极化性: 45.942047 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.62
• LOG S: -4.93
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6