2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 821970
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(N2C[C@@H]([C@@](CC2)(O)C)Cc2ccccc2)c(C(=O)N)cccn1
• Canonical SMILES: NC(=O)c1cccnc1N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C19H23N3O2/c1-19(24)9-11-22(18-16(17(20)23)8-5-10-21-18)13-15(19)12-14-6-3-2-4-7-14/h2-8,10,15,24H,9,11-13H2,1H3,(H2,20,23)/t15-,19+/m0/s1
• InChIKey: JSXQBUIJDDIWNH-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]pyridine-3-carboxamide
• 别名: 2-[(3S*,4R*)-3-benzyl-4-hydroxy-4-methyl-1-piperidinyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.701144
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8165224
• LogD (pH = 7.4): 1.9627937
• Log P: 1.9650475
• 摩尔折射率: 95.1965 cm^3
• 极化性: 35.702232 Å^3
• 极化表面积: 79.45 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: 3
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.35
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 4