methyl 4-[({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(2-methylpropyl)carbamoyl]butanoate

• ChemBase编号: 334439
• 分子式: C24H38N2O4
• 平均质量: 418.56952
• 单一同位素质量: 418.28315771
• SMILES: N(C(=O)CCCC(=O)OC)(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COC(=O)CCCC(=O)N(CC1CCN(CC1)Cc1ccccc1OC)CC(C)C
• InChI: InChI=1S/C24H38N2O4/c1-19(2)16-26(23(27)10-7-11-24(28)30-4)17-20-12-14-25(15-13-20)18-21-8-5-6-9-22(21)29-3/h5-6,8-9,19-20H,7,10-18H2,1-4H3
• InChIKey: CIICRQQJBOBOOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(2-methylpropyl)carbamoyl]butanoate
• IUPAC传统名: methyl 4-[({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(2-methylpropyl)carbamoyl]butanoate
• 别名: methyl 5-(isobutyl{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}amino)-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3371961
• LogD (pH = 7.4): 2.1019478
• Log P: 3.130901
• 摩尔折射率: 119.6118 cm^3
• 极化性: 46.920116 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.98
• LOG S: -3.31
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9