4-(3,3-diphenylpiperidine-1-carbonyl)-1-methylpiperidin-4-ol

• ChemBase编号: 724485
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: N1(C(=O)C2(CCN(CC2)C)O)CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H30N2O2/c1-25-17-14-24(28,15-18-25)22(27)26-16-8-13-23(19-26,20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,28H,8,13-19H2,1H3
• InChIKey: JGDYLGSTOSZPAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,3-diphenylpiperidine-1-carbonyl)-1-methylpiperidin-4-ol
• IUPAC传统名: 4-(3,3-diphenylpiperidine-1-carbonyl)-1-methylpiperidin-4-ol
• 别名: 4-[(3,3-diphenylpiperidin-1-yl)carbonyl]-1-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.727513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.031427454
• LogD (pH = 7.4): 1.8047657
• Log P: 2.7157168
• 摩尔折射率: 123.1485 cm^3
• 极化性: 43.931507 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.91
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3