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

• ChemBase编号: 493583
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c(C(=O)N)cccn1)N1CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C21H27N3O2/c22-19(26)18-9-5-13-23-20(18)24-14-11-21(16-25,12-15-24)10-4-8-17-6-2-1-3-7-17/h1-3,5-7,9,13,25H,4,8,10-12,14-16H2,(H2,22,26)
• InChIKey: GQZMAANTUYGEKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.729715
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7830603
• LogD (pH = 7.4): 2.930609
• Log P: 2.9328861
• 摩尔折射率: 104.56 cm^3
• 极化性: 39.38564 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: 2.73
• LOG S: -4.11
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 7