1-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-phenylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 671680
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: C1(CCN(Cc2cnc(N(C)C)cc2)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)C1(CCN(CC1)Cc1ccc(nc1)N(C)C)c1ccccc1
• InChI: InChI=1S/C21H27N3O/c1-17(25)21(19-7-5-4-6-8-19)11-13-24(14-12-21)16-18-9-10-20(22-15-18)23(2)3/h4-10,15H,11-14,16H2,1-3H3
• InChIKey: VFLBRFONRWCDIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-phenylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-phenylpiperidin-4-yl)ethanone
• 别名: 1-(1-{[6-(dimethylamino)-3-pyridinyl]methyl}-4-phenyl-4-piperidinyl)ethanone

理论计算性质

JChem

• Acid pKa: 18.583965
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0087925
• LogD (pH = 7.4): 2.7929306
• Log P: 3.492026
• 摩尔折射率: 103.7149 cm^3
• 极化性: 39.464336 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.71
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5