N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-4-methyl-N-(2-methylpropyl)-2-oxopentanamide

• ChemBase编号: 536357
• 分子式: C24H38N2O3
• 平均质量: 402.57012
• 单一同位素质量: 402.28824309
• SMILES: C(=O)(N(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C)C(=O)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)C(=O)CC(C)C)CC(C)C
• InChI: InChI=1S/C24H38N2O3/c1-18(2)14-22(27)24(28)26(15-19(3)4)16-20-10-12-25(13-11-20)17-21-8-6-7-9-23(21)29-5/h6-9,18-20H,10-17H2,1-5H3
• InChIKey: SIDKCWSKRGJYPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-4-methyl-N-(2-methylpropyl)-2-oxopentanamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-4-methyl-N-(2-methylpropyl)-2-oxopentanamide
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-4-methyl-2-oxopentanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2669444
• LogD (pH = 7.4): 3.968863
• Log P: 4.436919
• 摩尔折射率: 118.4709 cm^3
• 极化性: 46.230656 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.29
• LOG S: -2.87
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7