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

• ChemBase编号: 491914
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(c(N(C2CCCCC2)C)nccc1)C(=O)N1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C19H29N3O3/c1-21(15-7-3-2-4-8-15)17-16(9-5-11-20-17)18(24)22-12-6-10-19(25,13-22)14-23/h5,9,11,15,23,25H,2-4,6-8,10,12-14H2,1H3
• InChIKey: ZJGJVWVJSOEYRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.559282
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4214878
• LogD (pH = 7.4): 1.5623126
• Log P: 1.564467
• 摩尔折射率: 98.2146 cm^3
• 极化性: 37.143044 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: 0.61
• LOG S: -2.25
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4