(2S,4R)-N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 329653
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)([C@H]1NC[C@@H](C1)O)N(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N(CC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C19H29N3O2/c1-21(19(24)18-11-17(23)12-20-18)13-16-7-9-22(10-8-16)14-15-5-3-2-4-6-15/h2-6,16-18,20,23H,7-14H2,1H3/t17-,18+/m1/s1
• InChIKey: CFCHROSZVLTBEF-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[(1-benzylpiperidin-4-yl)methyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-N-[(1-benzyl-4-piperidinyl)methyl]-4-hydroxy-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.82619
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.6835303
• LogD (pH = 7.4): -2.7233148
• Log P: 0.6074505
• 摩尔折射率: 95.8795 cm^3
• 极化性: 37.690296 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.0
• LOG S: -2.93
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5