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

• ChemBase编号: 854322
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: N(C(=O)[C@H](N)C)(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)[C@H](N)C)CC(C)C
• InChI: InChI=1S/C21H35N3O2/c1-16(2)13-24(21(25)17(3)22)14-18-9-11-23(12-10-18)15-19-7-5-6-8-20(19)26-4/h5-8,16-18H,9-15,22H2,1-4H3/t17-/m1/s1
• InChIKey: GCDFJWZPSUHRIE-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)propanamide
• IUPAC传统名: (2R)-2-amino-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)propanamide
• 别名: N~1~-isobutyl-N~1~-{[1-(2-methoxybenzyl)piperidin-4-yl]methyl}-D-alaninamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.083625
• LogD (pH = 7.4): 0.31069505
• Log P: 2.3602102
• 摩尔折射率: 107.202 cm^3
• 极化性: 42.16597 Å^3
• 极化表面积: 58.8 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: 1
• Log P: 2.48
• LOG S: -3.95
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 8