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

• ChemBase编号: 744469
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(N2CCC(CC2)(CO)CCCc2ccccc2)cc(C(=O)N)ccn1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C21H27N3O2/c22-20(26)18-8-12-23-19(15-18)24-13-10-21(16-25,11-14-24)9-4-7-17-5-2-1-3-6-17/h1-3,5-6,8,12,15,25H,4,7,9-11,13-14,16H2,(H2,22,26)
• InChIKey: FPMJXWSCCBHKTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.832535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.865497
• LogD (pH = 7.4): 2.9319644
• Log P: 2.9328861
• 摩尔折射率: 104.56 cm^3
• 极化性: 39.3841 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: 2.85
• LOG S: -4.21
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 7