2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-6-methylpyridine-3-carboxamide

• ChemBase编号: 557704
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(c(C(=O)N)ccc(n1)C)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1nc(C)ccc1C(=O)N
• InChI: InChI=1S/C19H21N3O4/c1-11-2-4-14(18(20)24)19(21-11)22-7-6-13(15(23)9-22)12-3-5-16-17(8-12)26-10-25-16/h2-5,8,13,15,23H,6-7,9-10H2,1H3,(H2,20,24)/t13-,15+/m0/s1
• InChIKey: XXSOOZSZGWGMHM-DZGCQCFKSA-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]-6-methylpyridine-3-carboxamide
• IUPAC传统名: 2-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-6-methylpyridine-3-carboxamide
• 别名: 2-[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.9047
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.80684495
• LogD (pH = 7.4): 1.3243173
• Log P: 1.337558
• 摩尔折射率: 96.1501 cm^3
• 极化性: 36.28723 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: 1.87
• LOG S: -3.39
• 极化表面积: 97.91 Å^2
• 可自由旋转的化学键: 3