N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,4-dimethyl-2-oxopentanamide

• ChemBase编号: 333329
• 分子式: C21H31FN2O2
• 平均质量: 362.4814432
• 单一同位素质量: 362.23695646
• SMILES: C(=O)(C(=O)CC(C)C)N(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: CC(CC(=O)C(=O)N(CC1CCCN(C1)CCc1ccccc1F)C)C
• InChI: InChI=1S/C21H31FN2O2/c1-16(2)13-20(25)21(26)23(3)14-17-7-6-11-24(15-17)12-10-18-8-4-5-9-19(18)22/h4-5,8-9,16-17H,6-7,10-15H2,1-3H3
• InChIKey: JLKQEQZMOXJEGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.384975
• LogD (pH = 7.4): 3.1455364
• Log P: 3.823207
• 摩尔折射率: 103.1361 cm^3
• 极化性: 39.608162 Å^3
• 极化表面积: 40.62 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: 3.19
• LOG S: -2.93
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7