[1-(cyclopent-1-ene-1-carbonyl)-3-(3-phenylpropyl)piperidin-3-yl]methanol

• ChemBase编号: 462915
• 分子式: C21H29NO2
• 平均质量: 327.46046
• 单一同位素质量: 327.21982917
• SMILES: N1(C(=O)C2=CCCC2)CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)C(=O)C1=CCCC1
• InChI: InChI=1S/C21H29NO2/c23-17-21(13-6-10-18-8-2-1-3-9-18)14-7-15-22(16-21)20(24)19-11-4-5-12-19/h1-3,8-9,11,23H,4-7,10,12-17H2
• InChIKey: UCYKAHXKMOSMLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(cyclopent-1-ene-1-carbonyl)-3-(3-phenylpropyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(cyclopent-1-ene-1-carbonyl)-3-(3-phenylpropyl)piperidin-3-yl]methanol
• 别名: [1-(1-cyclopenten-1-ylcarbonyl)-3-(3-phenylpropyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.070425
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.716461
• LogD (pH = 7.4): 3.7164636
• Log P: 3.7164636
• 摩尔折射率: 98.4208 cm^3
• 极化性: 38.013096 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.9
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6