(1-{[3-(cyclopentyloxy)phenyl]methyl}-3-(2-methoxyethyl)piperidin-3-yl)methanol

• ChemBase编号: 849288
• 分子式: C21H33NO3
• 平均质量: 347.49162
• 单一同位素质量: 347.24604392
• SMILES: N1(CC(CO)(CCC1)CCOC)Cc1cc(OC2CCCC2)ccc1
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C21H33NO3/c1-24-13-11-21(17-23)10-5-12-22(16-21)15-18-6-4-9-20(14-18)25-19-7-2-3-8-19/h4,6,9,14,19,23H,2-3,5,7-8,10-13,15-17H2,1H3
• InChIKey: SOQZTDNVSVGKMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[3-(cyclopentyloxy)phenyl]methyl}-3-(2-methoxyethyl)piperidin-3-yl)methanol
• IUPAC传统名: (1-{[3-(cyclopentyloxy)phenyl]methyl}-3-(2-methoxyethyl)piperidin-3-yl)methanol
• 别名: [1-[3-(cyclopentyloxy)benzyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.067295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15424865
• LogD (pH = 7.4): 1.8947858
• Log P: 3.0752585
• 摩尔折射率: 101.5444 cm^3
• 极化性: 40.006893 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.28
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 8