{1-cyclopentanecarbonyl-3-[(2-methylphenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 589230
• 分子式: C20H29NO2
• 平均质量: 315.44976
• 单一同位素质量: 315.21982917
• SMILES: N1(C(=O)C2CCCC2)CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)C1CCCC1)Cc1ccccc1C
• InChI: InChI=1S/C20H29NO2/c1-16-7-2-3-10-18(16)13-20(15-22)11-6-12-21(14-20)19(23)17-8-4-5-9-17/h2-3,7,10,17,22H,4-6,8-9,11-15H2,1H3
• InChIKey: XQMKWHZPKWKSON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-cyclopentanecarbonyl-3-[(2-methylphenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-cyclopentanecarbonyl-3-[(2-methylphenyl)methyl]piperidin-3-yl}methanol
• 别名: [1-(cyclopentylcarbonyl)-3-(2-methylbenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.059618
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4903576
• LogD (pH = 7.4): 3.49036
• Log P: 3.49036
• 摩尔折射率: 93.3841 cm^3
• 极化性: 36.406124 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.36
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4