N-[(3R,4R)-3-hydroxy-1-[(4-methoxy-2-methylphenyl)methyl]piperidin-4-yl]pyridine-4-carboxamide

• ChemBase编号: 396743
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2c(cc(cc2)OC)C)CC1)O)c1ccncc1
• Canonical SMILES: COc1ccc(c(c1)C)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccncc1
• InChI: InChI=1S/C20H25N3O3/c1-14-11-17(26-2)4-3-16(14)12-23-10-7-18(19(24)13-23)22-20(25)15-5-8-21-9-6-15/h3-6,8-9,11,18-19,24H,7,10,12-13H2,1-2H3,(H,22,25)/t18-,19-/m1/s1
• InChIKey: CJHXHSSDVRKNAH-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[(4-methoxy-2-methylphenyl)methyl]piperidin-4-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[(4-methoxy-2-methylphenyl)methyl]piperidin-4-yl]pyridine-4-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(4-methoxy-2-methylbenzyl)piperidin-4-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.924222
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2296145
• LogD (pH = 7.4): 0.5380901
• Log P: 1.2466245
• 摩尔折射率: 100.5414 cm^3
• 极化性: 38.60447 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5