(3R,4R)-3-methyl-1-[2-(methylamino)pyridine-4-carbonyl]-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 419170
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)c2cc(ncc2)NC)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C18H27N3O3/c1-13-12-21(17(22)14-3-7-20-16(11-14)19-2)8-6-18(13,23)15-4-9-24-10-5-15/h3,7,11,13,15,23H,4-6,8-10,12H2,1-2H3,(H,19,20)/t13-,18+/m1/s1
• InChIKey: AFJNCLXUVHNGDK-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-1-[2-(methylamino)pyridine-4-carbonyl]-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-1-[2-(methylamino)pyridine-4-carbonyl]-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-1-[2-(methylamino)isonicotinoyl]-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.27137
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.17462963
• LogD (pH = 7.4): 0.2624873
• Log P: 0.26374018
• 摩尔折射率: 94.604 cm^3
• 极化性: 35.377083 Å^3
• 极化表面积: 74.69 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: 4
• 质子供体: 2
• Log P: 0.36
• LOG S: -1.94
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 3