3-{[3-(2-hydroxyethyl)-4-[1-(propan-2-yl)piperidin-4-yl]piperazin-1-yl]methyl}phenol

• ChemBase编号: 843316
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: N1(C(CN(Cc2cc(O)ccc2)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cccc(c1)O
• InChI: InChI=1S/C21H35N3O2/c1-17(2)23-9-6-19(7-10-23)24-12-11-22(16-20(24)8-13-25)15-18-4-3-5-21(26)14-18/h3-5,14,17,19-20,25-26H,6-13,15-16H2,1-2H3
• InChIKey: RTFYCRHMUHXZOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(2-hydroxyethyl)-4-[1-(propan-2-yl)piperidin-4-yl]piperazin-1-yl]methyl}phenol
• IUPAC传统名: 3-{[3-(2-hydroxyethyl)-4-(1-isopropylpiperidin-4-yl)piperazin-1-yl]methyl}phenol
• 别名: 3-{[3-(2-hydroxyethyl)-4-(1-isopropyl-4-piperidinyl)-1-piperazinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.193079
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7833123
• LogD (pH = 7.4): -0.8525662
• Log P: 0.8968262
• 摩尔折射率: 108.0781 cm^3
• 极化性: 42.3052 Å^3
• 极化表面积: 50.18 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: 2
• Log P: 2.23
• LOG S: -0.31
• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 5