[1-(4-methylpyridine-3-carbonyl)-4-(3-phenylpropyl)piperidin-4-yl]methanol

• ChemBase编号: 702575
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C(=O)(c1c(ccnc1)C)N1CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)C(=O)c1cnccc1C
• InChI: InChI=1S/C22H28N2O2/c1-18-9-13-23-16-20(18)21(26)24-14-11-22(17-25,12-15-24)10-5-8-19-6-3-2-4-7-19/h2-4,6-7,9,13,16,25H,5,8,10-12,14-15,17H2,1H3
• InChIKey: KVTSYQHKUINRNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-methylpyridine-3-carbonyl)-4-(3-phenylpropyl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(4-methylpyridine-3-carbonyl)-4-(3-phenylpropyl)piperidin-4-yl]methanol
• 别名: [1-[(4-methylpyridin-3-yl)carbonyl]-4-(3-phenylpropyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.105701
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1446495
• LogD (pH = 7.4): 3.1905327
• Log P: 3.1911583
• 摩尔折射率: 104.6525 cm^3
• 极化性: 40.01233 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.95
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6