[1-(1-methyl-4-phenylpiperidine-4-carbonyl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol

• ChemBase编号: 681038
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: C(=O)(C1(CCN(CC1)C)c1ccccc1)N1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C(=O)C1(CCN(CC1)C)c1ccccc1
• InChI: InChI=1S/C22H32N2O2/c1-3-10-21(18-25)11-7-14-24(17-21)20(26)22(12-15-23(2)16-13-22)19-8-5-4-6-9-19/h3-6,8-9,25H,1,7,10-18H2,2H3
• InChIKey: WVVHYNFAULRUGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-methyl-4-phenylpiperidine-4-carbonyl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(1-methyl-4-phenylpiperidine-4-carbonyl)-3-(prop-2-en-1-yl)piperidin-3-yl]methanol
• 别名: {3-allyl-1-[(1-methyl-4-phenyl-4-piperidinyl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060691
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5428001
• LogD (pH = 7.4): 1.1588184
• Log P: 2.491226
• 摩尔折射率: 106.6141 cm^3
• 极化性: 41.456665 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.69
• LOG S: -4.1
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5