3-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidine-1-carbonyl}-2-methylphenol

• ChemBase编号: 693764
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C(=O)(c1c(c(O)ccc1)C)N1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C19H28N2O3/c1-14-17(5-2-6-18(14)23)19(24)20-10-7-16(8-11-20)21-9-3-4-15(12-21)13-22/h2,5-6,15-16,22-23H,3-4,7-13H2,1H3
• InChIKey: ZVLXULOESIHCSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidine-1-carbonyl}-2-methylphenol
• IUPAC传统名: 3-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidine-1-carbonyl}-2-methylphenol
• 别名: 3-{[3-(hydroxymethyl)-1,4'-bipiperidin-1'-yl]carbonyl}-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.047769
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0375807
• LogD (pH = 7.4): -0.70346475
• Log P: 0.5755888
• 摩尔折射率: 95.8465 cm^3
• 极化性: 36.47793 Å^3
• 极化表面积: 64.01 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: 0.93
• LOG S: -1.84
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3