(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(2-methoxypyridin-3-yl)methyl]piperidin-3-ol

• ChemBase编号: 590776
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(c(nccc1)OC)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: COc1ncccc1CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N2O4/c1-23-19-14(3-2-7-20-19)10-21-8-6-15(16(22)11-21)13-4-5-17-18(9-13)25-12-24-17/h2-5,7,9,15-16,22H,6,8,10-12H2,1H3/t15-,16+/m0/s1
• InChIKey: YETSNGDZZKNAKL-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.470684
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.13047443
• LogD (pH = 7.4): 1.5689114
• Log P: 2.0312293
• 摩尔折射率: 93.0575 cm^3
• 极化性: 36.400745 Å^3
• 极化表面积: 64.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.71
• 极化表面积: 64.05 Å^2
• 可自由旋转的化学键: 4