1-[4-(3,3-diphenylpiperidine-1-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 614088
• 分子式: C25H30N2O2
• 平均质量: 390.5179
• 单一同位素质量: 390.23072821
• SMILES: N1(C(=O)C2CCN(C(=O)C)CC2)CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(c1ccccc1)c1ccccc1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C25H30N2O2/c1-20(28)26-17-13-21(14-18-26)24(29)27-16-8-15-25(19-27,22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-7,9-12,21H,8,13-19H2,1H3
• InChIKey: BIHIYQJKHFETFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,3-diphenylpiperidine-1-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(3,3-diphenylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
• 别名: 1-[(1-acetylpiperidin-4-yl)carbonyl]-3,3-diphenylpiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.991531
• LogD (pH = 7.4): 2.9915316
• Log P: 2.9915316
• 摩尔折射率: 125.9529 cm^3
• 极化性: 44.828773 Å^3
• 极化表面积: 40.62 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: 3.76
• LOG S: -5.15
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3