{2-[2-(3-methoxyphenyl)piperidine-1-carbonyl]pyridin-4-yl}methanol

• ChemBase编号: 600212
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C(=O)c2nccc(c2)CO)C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: OCc1ccnc(c1)C(=O)N1CCCCC1c1cccc(c1)OC
• InChI: InChI=1S/C19H22N2O3/c1-24-16-6-4-5-15(12-16)18-7-2-3-10-21(18)19(23)17-11-14(13-22)8-9-20-17/h4-6,8-9,11-12,18,22H,2-3,7,10,13H2,1H3
• InChIKey: ZADHNTIGSCVFNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2-(3-methoxyphenyl)piperidine-1-carbonyl]pyridin-4-yl}methanol
• IUPAC传统名: {2-[2-(3-methoxyphenyl)piperidine-1-carbonyl]pyridin-4-yl}methanol
• 别名: (2-{[2-(3-methoxyphenyl)piperidin-1-yl]carbonyl}pyridin-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.632857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1489897
• LogD (pH = 7.4): 2.1490014
• Log P: 2.1490014
• 摩尔折射率: 92.1048 cm^3
• 极化性: 35.311222 Å^3
• 极化表面积: 62.66 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: 1
• Log P: 0.86
• LOG S: -2.31
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4