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

• ChemBase编号: 610328
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: C(=O)(N(CC1CCN(CC1)C)CCc1ccc(cc1)OC)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1ccc(cc1)C(=O)OC)CC1CCN(CC1)C
• InChI: InChI=1S/C25H32N2O4/c1-26-15-12-20(13-16-26)18-27(17-14-19-4-10-23(30-2)11-5-19)24(28)21-6-8-22(9-7-21)25(29)31-3/h4-11,20H,12-18H2,1-3H3
• InChIKey: BIXZQGIXVHLEEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]carbamoyl}benzoate
• IUPAC传统名: methyl 4-{[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]carbamoyl}benzoate
• 别名: methyl 4-({[2-(4-methoxyphenyl)ethyl][(1-methyl-4-piperidinyl)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): 0.44076005
• LogD (pH = 7.4): 2.0553079
• Log P: 3.6175852
• 摩尔折射率: 123.055 cm^3
• 极化性: 47.060505 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: -3.9
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7