N-cyclopentyl-6-hydroxy-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 591711
• 分子式: C26H35N3O2
• 平均质量: 421.575
• 单一同位素质量: 421.27292738
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1)c1cnc(cc1)O
• Canonical SMILES: Oc1ccc(cn1)C(=O)N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C26H35N3O2/c1-20-6-2-3-7-22(20)14-17-28-15-12-21(13-16-28)19-29(24-8-4-5-9-24)26(31)23-10-11-25(30)27-18-23/h2-3,6-7,10-11,18,21,24H,4-5,8-9,12-17,19H2,1H3,(H,27,30)
• InChIKey: AALCIJXUWNIYFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-6-hydroxy-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-6-hydroxy-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyridine-3-carboxamide
• 别名: N-cyclopentyl-6-hydroxy-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 10.290994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.393916
• LogD (pH = 7.4): 2.833493
• Log P: 4.470302
• 摩尔折射率: 126.1584 cm^3
• 极化性: 48.16723 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 4.57
• LOG S: -5.25
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7