2-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 754559
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(c(N2CC(CN3CCCC3)(O)CCC2)nccc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cccnc1N1CCCC(C1)(O)CN1CCCC1)C
• InChI: InChI=1S/C18H28N4O2/c1-20(2)17(23)15-7-5-9-19-16(15)22-12-6-8-18(24,14-22)13-21-10-3-4-11-21/h5,7,9,24H,3-4,6,8,10-14H2,1-2H3
• InChIKey: RJWMLPNKGYGHJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• 别名: 2-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-N,N-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.024505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5275903
• LogD (pH = 7.4): -1.013538
• Log P: 0.8797404
• 摩尔折射率: 96.4682 cm^3
• 极化性: 36.19636 Å^3
• 极化表面积: 59.91 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: 4
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.63
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4