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

• ChemBase编号: 478486
• 分子式: C24H29FN2O3
• 平均质量: 412.4970632
• 单一同位素质量: 412.21622102
• SMILES: C(=O)(c1c(C(=O)OC)cccc1)N(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N(CC1CCCN(C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C24H29FN2O3/c1-26(23(28)21-7-3-4-8-22(21)24(29)30-2)16-19-6-5-14-27(17-19)15-13-18-9-11-20(25)12-10-18/h3-4,7-12,19H,5-6,13-17H2,1-2H3
• InChIKey: GAZUVUQKVUUQRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)carbamoyl]benzoate
• IUPAC传统名: methyl 2-[({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)carbamoyl]benzoate
• 别名: methyl 2-{[({1-[2-(4-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): 0.78210443
• LogD (pH = 7.4): 2.3961668
• Log P: 3.959515
• 摩尔折射率: 116.7094 cm^3
• 极化性: 44.12839 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: -4.46
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7