N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-(4-hydroxypiperidin-1-yl)acetamide

• ChemBase编号: 568541
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(N(C2CCCCC2)C)c(CNC(=O)CN2CCC(CC2)O)cccn1
• Canonical SMILES: OC1CCN(CC1)CC(=O)NCc1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C20H32N4O2/c1-23(17-7-3-2-4-8-17)20-16(6-5-11-21-20)14-22-19(26)15-24-12-9-18(25)10-13-24/h5-6,11,17-18,25H,2-4,7-10,12-15H2,1H3,(H,22,26)
• InChIKey: PESNWANGBHVRBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-(4-hydroxypiperidin-1-yl)acetamide
• IUPAC传统名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-(4-hydroxypiperidin-1-yl)acetamide
• 别名: N-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)-2-(4-hydroxy-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.976687
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8583894
• LogD (pH = 7.4): 1.222027
• Log P: 1.4115185
• 摩尔折射率: 104.7279 cm^3
• 极化性: 40.086006 Å^3
• 极化表面积: 68.7 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: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -2.6
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6