2-(4-{3-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}piperazin-1-yl)ethan-1-ol

• ChemBase编号: 744802
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: C(=O)(N1CCN(CC1)CCO)c1cc(OC2CCN(CC2)C2CCCC2)ccc1
• Canonical SMILES: OCCN1CCN(CC1)C(=O)c1cccc(c1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H35N3O3/c27-17-16-24-12-14-26(15-13-24)23(28)19-4-3-7-22(18-19)29-21-8-10-25(11-9-21)20-5-1-2-6-20/h3-4,7,18,20-21,27H,1-2,5-6,8-17H2
• InChIKey: YWOIOPADMVAYRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}piperazin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{3-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}piperazin-1-yl)ethanol
• 别名: 2-(4-{3-[(1-cyclopentyl-4-piperidinyl)oxy]benzoyl}-1-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9279997
• LogD (pH = 7.4): -0.5118438
• Log P: 1.6520926
• 摩尔折射率: 115.5997 cm^3
• 极化性: 44.786827 Å^3
• 极化表面积: 56.25 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: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.56
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6