1-(5-methylpyridine-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 752733
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C(=O)(N1CC(CN2CCCC2)(O)CCC1)c1cc(cnc1)C
• Canonical SMILES: Cc1cncc(c1)C(=O)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H25N3O2/c1-14-9-15(11-18-10-14)16(21)20-8-4-5-17(22,13-20)12-19-6-2-3-7-19/h9-11,22H,2-8,12-13H2,1H3
• InChIKey: RXOONPHLFZDXRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methylpyridine-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-(5-methylpyridine-3-carbonyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-[(5-methylpyridin-3-yl)carbonyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.021582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6401424
• LogD (pH = 7.4): -1.1843435
• Log P: 0.6906604
• 摩尔折射率: 86.7673 cm^3
• 极化性: 33.13514 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 0.24
• LOG S: -2.93
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3