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

• ChemBase编号: 566957
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: C(=O)(c1c(C(=O)OC)cccc1)N(CC1CCN(CCc2c(OC)cccc2)CC1)C
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N(CC1CCN(CC1)CCc1ccccc1OC)C
• InChI: InChI=1S/C25H32N2O4/c1-26(24(28)21-9-5-6-10-22(21)25(29)31-3)18-19-12-15-27(16-13-19)17-14-20-8-4-7-11-23(20)30-2/h4-11,19H,12-18H2,1-3H3
• InChIKey: IEZXIOCWEOEYSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5057975
• LogD (pH = 7.4): 2.1668577
• Log P: 3.6175852
• 摩尔折射率: 123.055 cm^3
• 极化性: 46.987766 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.03
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7