6-methyl-2-{[(1-methylpiperidin-4-yl)(2-phenylethyl)amino]methyl}pyridin-3-ol

• ChemBase编号: 640336
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(nc(ccc1O)C)CN(C1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1nc(C)ccc1O)CCc1ccccc1
• InChI: InChI=1S/C21H29N3O/c1-17-8-9-21(25)20(22-17)16-24(19-11-13-23(2)14-12-19)15-10-18-6-4-3-5-7-18/h3-9,19,25H,10-16H2,1-2H3
• InChIKey: YHZQUWONUQPGQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[(1-methylpiperidin-4-yl)(2-phenylethyl)amino]methyl}pyridin-3-ol
• IUPAC传统名: 6-methyl-2-{[(1-methylpiperidin-4-yl)(2-phenylethyl)amino]methyl}pyridin-3-ol
• 别名: 6-methyl-2-{[(1-methylpiperidin-4-yl)(2-phenylethyl)amino]methyl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.7602005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7271427
• LogD (pH = 7.4): 1.150791
• Log P: 1.6963546
• 摩尔折射率: 103.3127 cm^3
• 极化性: 40.243317 Å^3
• 极化表面积: 39.6 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: 1
• Log P: 3.37
• LOG S: -3.54
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6