1-{[3-(cyclopentyloxy)phenyl]methyl}-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 595327
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C1(c2cnccc2)(CCN(Cc2cc(OC3CCCC3)ccc2)CC1)O
• Canonical SMILES: OC1(CCN(CC1)Cc1cccc(c1)OC1CCCC1)c1cccnc1
• InChI: InChI=1S/C22H28N2O2/c25-22(19-6-4-12-23-16-19)10-13-24(14-11-22)17-18-5-3-9-21(15-18)26-20-7-1-2-8-20/h3-6,9,12,15-16,20,25H,1-2,7-8,10-11,13-14,17H2
• InChIKey: MKYVCBVFEICRGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(cyclopentyloxy)phenyl]methyl}-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-{[3-(cyclopentyloxy)phenyl]methyl}-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-[3-(cyclopentyloxy)benzyl]-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.787231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2558872
• LogD (pH = 7.4): 2.0516813
• Log P: 2.8603022
• 摩尔折射率: 103.5467 cm^3
• 极化性: 40.646805 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.6
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5