2-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]-6-methylpyridine-3-carboxamide

• ChemBase编号: 414773
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(c(C(=O)N)ccc(n1)C)N1CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)c1nc(C)ccc1C(=O)N
• InChI: InChI=1S/C22H29N3O2/c1-17-9-10-19(20(23)27)21(24-17)25-14-12-22(16-26,13-15-25)11-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-10,26H,5,8,11-16H2,1H3,(H2,23,27)
• InChIKey: XILWVFRYPGKITC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]-6-methylpyridine-3-carboxamide
• IUPAC传统名: 2-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]-6-methylpyridine-3-carboxamide
• 别名: 2-[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.017105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5156815
• LogD (pH = 7.4): 3.0502179
• Log P: 3.0642564
• 摩尔折射率: 109.1515 cm^3
• 极化性: 41.150883 Å^3
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.6
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 7