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

• ChemBase编号: 455242
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: C(=O)(N(CC1CN(CCc2ccc(cc2)OC)CCC1)C)c1cc(C(=O)OC)ccc1
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1cccc(c1)C(=O)OC)C
• InChI: InChI=1S/C25H32N2O4/c1-26(24(28)21-7-4-8-22(16-21)25(29)31-3)17-20-6-5-14-27(18-20)15-13-19-9-11-23(30-2)12-10-19/h4,7-12,16,20H,5-6,13-15,17-18H2,1-3H3
• InChIKey: PJWCSHKOADDQGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)carbamoyl]benzoate
• IUPAC传统名: methyl 3-[({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)carbamoyl]benzoate
• 别名: methyl 3-{[({1-[2-(4-methoxyphenyl)ethyl]-3-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): 0.41083962
• LogD (pH = 7.4): 1.9544926
• Log P: 3.6591418
• 摩尔折射率: 122.9562 cm^3
• 极化性: 46.9833 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: -4.07
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7