1-methyl-4-(3-methyl-3-phenylpiperidine-1-carbonyl)piperidin-4-ol

• ChemBase编号: 706672
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)C2(CCN(CC2)C)O)CC(c2ccccc2)(CCC1)C
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C19H28N2O2/c1-18(16-7-4-3-5-8-16)9-6-12-21(15-18)17(22)19(23)10-13-20(2)14-11-19/h3-5,7-8,23H,6,9-15H2,1-2H3
• InChIKey: CVHULFGRPOOFCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(3-methyl-3-phenylpiperidine-1-carbonyl)piperidin-4-ol
• IUPAC传统名: 1-methyl-4-(3-methyl-3-phenylpiperidine-1-carbonyl)piperidin-4-ol
• 别名: 1-methyl-4-[(3-methyl-3-phenylpiperidin-1-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.727613
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1023766
• LogD (pH = 7.4): 0.6709617
• Log P: 1.5819128
• 摩尔折射率: 92.5591 cm^3
• 极化性: 36.165348 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.86
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2