{6-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidine-1-carbonyl]pyridin-2-yl}methanol

• ChemBase编号: 403980
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)c2nc(CO)ccc2)CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cccc(n1)CO)CC=C(C)C
• InChI: InChI=1S/C18H26N2O3/c1-14(2)7-9-18(13-22)8-4-10-20(12-18)17(23)16-6-3-5-15(11-21)19-16/h3,5-7,21-22H,4,8-13H2,1-2H3
• InChIKey: ADZGWSKUVLRAIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {6-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidine-1-carbonyl]pyridin-2-yl}methanol
• IUPAC传统名: {6-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidine-1-carbonyl]pyridin-2-yl}methanol
• 别名: (6-{[3-(hydroxymethyl)-3-(3-methyl-2-buten-1-yl)-1-piperidinyl]carbonyl}-2-pyridinyl)methanol

理论计算性质

JChem

• Acid pKa: 14.091415
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2812463
• LogD (pH = 7.4): 1.2812524
• Log P: 1.2812525
• 摩尔折射率: 90.6826 cm^3
• 极化性: 34.635002 Å^3
• 极化表面积: 73.66 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: 0.46
• LOG S: -1.92
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5