3-[(dimethylamino)methyl]-1-(2-propylpyridine-4-carbonyl)piperidin-3-ol

• ChemBase编号: 418912
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1(C(=O)c2cc(ncc2)CCC)CC(CN(C)C)(O)CCC1
• Canonical SMILES: CCCc1nccc(c1)C(=O)N1CCCC(C1)(O)CN(C)C
• InChI: InChI=1S/C17H27N3O2/c1-4-6-15-11-14(7-9-18-15)16(21)20-10-5-8-17(22,13-20)12-19(2)3/h7,9,11,22H,4-6,8,10,12-13H2,1-3H3
• InChIKey: PGRDYRMVLQXRRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-(2-propylpyridine-4-carbonyl)piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-(2-propylpyridine-4-carbonyl)piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-(2-propylisonicotinoyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.022667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.158358
• LogD (pH = 7.4): -0.5522517
• Log P: 1.0479163
• 摩尔折射率: 88.0045 cm^3
• 极化性: 33.859787 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -2.92
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5