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

• ChemBase编号: 319130
• 分子式: C18H19ClN2O3
• 平均质量: 346.80806
• 单一同位素质量: 346.10842016
• SMILES: N1(Cc2c(Cl)cncc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1ccncc1Cl
• InChI: InChI=1S/C18H19ClN2O3/c19-15-8-20-5-3-13(15)9-21-6-4-14(16(22)10-21)12-1-2-17-18(7-12)24-11-23-17/h1-3,5,7-8,14,16,22H,4,6,9-11H2/t14-,16+/m0/s1
• InChIKey: RZUXDKCNZUSADN-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.470686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31925857
• LogD (pH = 7.4): 1.9055614
• Log P: 2.1984875
• 摩尔折射率: 91.0856 cm^3
• 极化性: 35.77519 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 3