2-(3-methyl-3-phenylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)pyridine

• ChemBase编号: 677849
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: c1(c(N2CC(c3ccccc3)(CCC2)C)nccc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1cccnc1N1CCCC(C1)(C)c1ccccc1)N1CCCC1
• InChI: InChI=1S/C22H27N3O/c1-22(18-9-3-2-4-10-18)12-8-16-25(17-22)20-19(11-7-13-23-20)21(26)24-14-5-6-15-24/h2-4,7,9-11,13H,5-6,8,12,14-17H2,1H3
• InChIKey: DMSRRCUBIBKCRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-3-phenylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)pyridine
• IUPAC传统名: 2-(3-methyl-3-phenylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)pyridine
• 别名: 2-(3-methyl-3-phenylpiperidin-1-yl)-3-(pyrrolidin-1-ylcarbonyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7482162
• LogD (pH = 7.4): 3.8868933
• Log P: 3.8890085
• 摩尔折射率: 106.1627 cm^3
• 极化性: 39.88245 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.88
• LOG S: -6.27
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3