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

• ChemBase编号: 547116
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: C(=O)(N(CC1CN(CCc2c(C)cccc2)CCC1)C)c1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C25H32N2O3/c1-19-8-4-5-10-21(19)13-15-27-14-7-9-20(18-27)17-26(2)24(28)22-11-6-12-23(16-22)25(29)30-3/h4-6,8,10-12,16,20H,7,9,13-15,17-18H2,1-3H3
• InChIKey: KUGXBDSNVSOEHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)carbamoyl]benzoate
• IUPAC传统名: methyl 3-[methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)carbamoyl]benzoate
• 别名: methyl 3-{[methyl({1-[2-(2-methylphenyl)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): 0.9964412
• LogD (pH = 7.4): 2.4083824
• Log P: 4.3302345
• 摩尔折射率: 121.5342 cm^3
• 极化性: 46.233948 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: 3.77
• LOG S: -4.67
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7