(3S,4R)-1-(3-chloropyridine-4-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 385454
• 分子式: C16H17ClN2O2S
• 平均质量: 336.83638
• 单一同位素质量: 336.06992647
• SMILES: C(=O)(N1C[C@H]([C@H](c2c(ccs2)C)CC1)O)c1c(Cl)cncc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1ccncc1Cl
• InChI: InChI=1S/C16H17ClN2O2S/c1-10-4-7-22-15(10)12-3-6-19(9-14(12)20)16(21)11-2-5-18-8-13(11)17/h2,4-5,7-8,12,14,20H,3,6,9H2,1H3/t12-,14-/m1/s1
• InChIKey: ZBCFKOZRFIMHOT-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(3-chloropyridine-4-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-(3-chloropyridine-4-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-(3-chloroisonicotinoyl)-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.361692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3580701
• LogD (pH = 7.4): 2.3581514
• Log P: 2.3581526
• 摩尔折射率: 87.6341 cm^3
• 极化性: 33.32438 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.4
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2