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

• ChemBase编号: 397336
• 分子式: C25H31FN2O3
• 平均质量: 426.5236432
• 单一同位素质量: 426.23187108
• SMILES: C(=O)(N(CC1CN(CCc2cc(F)ccc2)CCC1)CC)c1ccc(C(=O)OC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)C(=O)OC)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C25H31FN2O3/c1-3-28(24(29)21-9-11-22(12-10-21)25(30)31-2)18-20-7-5-14-27(17-20)15-13-19-6-4-8-23(26)16-19/h4,6,8-12,16,20H,3,5,7,13-15,17-18H2,1-2H3
• InChIKey: KJBRRHNBDKRETL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)carbamoyl]benzoate
• IUPAC传统名: methyl 4-[ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)carbamoyl]benzoate
• 别名: methyl 4-{[ethyl({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}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): 1.3686599
• LogD (pH = 7.4): 3.1017373
• Log P: 4.316323
• 摩尔折射率: 121.458 cm^3
• 极化性: 45.965218 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.99
• LOG S: -5.03
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7