(2S,4R)-4-hydroxy-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 704109
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C(=O)([C@H]1NC[C@@H](C1)O)N(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)[C@H]1NC[C@@H](C1)O)C
• InChI: InChI=1S/C21H33N3O3/c1-23(21(26)20-13-18(25)14-22-20)15-17-8-11-24(12-9-17)10-7-16-3-5-19(27-2)6-4-16/h3-6,17-18,20,22,25H,7-15H2,1-2H3/t18-,20+/m1/s1
• InChIKey: BBYADUPFRFZCSC-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-hydroxy-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-hydroxy-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-hydroxy-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.82619
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.591641
• LogD (pH = 7.4): -2.6703534
• Log P: 0.73844045
• 摩尔折射率: 107.0977 cm^3
• 极化性: 41.9729 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.43
• LOG S: -2.31
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7