1-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 696859
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(c(N(C2CCCCC2)C)nccc1)C(=O)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C20H31N3O3/c1-22(16-7-3-2-4-8-16)18-17(9-5-12-21-18)19(25)23-13-6-10-20(26,15-24)11-14-23/h5,9,12,16,24,26H,2-4,6-8,10-11,13-15H2,1H3
• InChIKey: ZZRNJWOWBGMZMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}carbonyl)-4-(hydroxymethyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.835805
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4812105
• LogD (pH = 7.4): 1.6222682
• Log P: 1.6244267
• 摩尔折射率: 103.08 cm^3
• 极化性: 38.980152 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.58
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4