methyl 4-[({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)carbamoyl]benzoate

• ChemBase编号: 855404
• 分子式: C24H29FN2O3
• 平均质量: 412.4970632
• 单一同位素质量: 412.21622102
• SMILES: C(=O)(N(CC1CN(CCc2c(F)cccc2)CCC1)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)N(CC1CCCN(C1)CCc1ccccc1F)C
• InChI: InChI=1S/C24H29FN2O3/c1-26(23(28)20-9-11-21(12-10-20)24(29)30-2)16-18-6-5-14-27(17-18)15-13-19-7-3-4-8-22(19)25/h3-4,7-12,18H,5-6,13-17H2,1-2H3
• InChIKey: ZWSMVPUSGPFIBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)carbamoyl]benzoate
• IUPAC传统名: methyl 4-[({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)carbamoyl]benzoate
• 别名: methyl 4-{[({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)(methyl)amino]carbonyl}benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9972958
• LogD (pH = 7.4): 2.7258885
• Log P: 3.959515
• 摩尔折射率: 116.7094 cm^3
• 极化性: 44.127777 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.55
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7