3-[4-(3-hydroxyphenyl)piperidin-1-yl]-N-(pyridin-3-yl)propanamide

• ChemBase编号: 401766
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(CCC(=O)Nc2cnccc2)CCC(c2cc(O)ccc2)CC1
• Canonical SMILES: O=C(Nc1cccnc1)CCN1CCC(CC1)c1cccc(c1)O
• InChI: InChI=1S/C19H23N3O2/c23-18-5-1-3-16(13-18)15-6-10-22(11-7-15)12-8-19(24)21-17-4-2-9-20-14-17/h1-5,9,13-15,23H,6-8,10-12H2,(H,21,24)
• InChIKey: AYAWQCJPQYWMOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-hydroxyphenyl)piperidin-1-yl]-N-(pyridin-3-yl)propanamide
• IUPAC传统名: 3-[4-(3-hydroxyphenyl)piperidin-1-yl]-N-(pyridin-3-yl)propanamide
• 别名: 3-[4-(3-hydroxyphenyl)piperidin-1-yl]-N-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.110456
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1460708
• LogD (pH = 7.4): 0.44634968
• Log P: 1.7792643
• 摩尔折射率: 95.659 cm^3
• 极化性: 36.277687 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.25
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5