2-(4-{[4-(cyclopentyloxy)phenyl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 860822
• 分子式: C26H43N3O2
• 平均质量: 429.63852
• 单一同位素质量: 429.33552763
• SMILES: N1(C(CN(CC1)Cc1ccc(OC2CCCC2)cc1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C26H43N3O2/c1-21(2)28-14-11-23(12-15-28)29-17-16-27(20-24(29)13-18-30)19-22-7-9-26(10-8-22)31-25-5-3-4-6-25/h7-10,21,23-25,30H,3-6,11-20H2,1-2H3
• InChIKey: ZAFFDEJQLXOYHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(cyclopentyloxy)phenyl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-(cyclopentyloxy)phenyl]methyl}-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl)ethanol
• 别名: 2-[4-[4-(cyclopentyloxy)benzyl]-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4904673
• LogD (pH = 7.4): 0.48605603
• Log P: 3.1886067
• 摩尔折射率: 128.9736 cm^3
• 极化性: 50.8669 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 4.28
• LOG S: -2.34
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7