2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 600544
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c1(N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)c(C(=O)N)cccn1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1ncccc1C(=O)N
• InChI: InChI=1S/C18H19N3O4/c19-17(23)13-2-1-6-20-18(13)21-7-5-12(14(22)9-21)11-3-4-15-16(8-11)25-10-24-15/h1-4,6,8,12,14,22H,5,7,9-10H2,(H2,19,23)/t12-,14+/m0/s1
• InChIKey: UHPOAEMYIGJCDS-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]pyridine-3-carboxamide
• 别名: 2-[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.665753
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0636483
• LogD (pH = 7.4): 1.2040417
• Log P: 1.2061878
• 摩尔折射率: 91.5586 cm^3
• 极化性: 34.528168 Å^3
• 极化表面积: 97.91 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: 2
• Log P: 0.82
• LOG S: -2.39
• 极化表面积: 97.91 Å^2
• 可自由旋转的化学键: 3