(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(1-methyl-1H-indole-2-carbonyl)piperidin-3-ol

• ChemBase编号: 331590
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C22H22N2O4/c1-23-17-5-3-2-4-15(17)10-18(23)22(26)24-9-8-16(19(25)12-24)14-6-7-20-21(11-14)28-13-27-20/h2-7,10-11,16,19,25H,8-9,12-13H2,1H3/t16-,19+/m0/s1
• InChIKey: IPVMYFVYEQERPI-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(1-methyl-1H-indole-2-carbonyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(1-methylindole-2-carbonyl)piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(1-methyl-1H-indol-2-yl)carbonyl]piperidin-3-ol

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.4111502
• LogD (pH = 7.4): 2.4111502
• Log P: 2.4111502
• 摩尔折射率: 104.6275 cm^3
• 极化性: 41.28246 Å^3
• 极化表面积: 63.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.467666
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.5
• LOG S: -4.09
• 极化表面积: 63.93 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4