(3S,4S)-1-(1-methyl-1H-pyrrole-2-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 434914
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: C(=O)(N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)c1n(ccc1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1cccn1C
• InChI: InChI=1S/C21H22N2O2/c1-22-11-4-7-19(22)21(25)23-12-10-18(20(24)14-23)17-9-8-15-5-2-3-6-16(15)13-17/h2-9,11,13,18,20,24H,10,12,14H2,1H3/t18-,20+/m0/s1
• InChIKey: UMFUINCCSFEWQU-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(1-methyl-1H-pyrrole-2-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-(1-methylpyrrole-2-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.461417
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7585156
• LogD (pH = 7.4): 2.7585156
• Log P: 2.7585156
• 摩尔折射率: 98.9831 cm^3
• 极化性: 38.849712 Å^3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.88
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 2