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

• ChemBase编号: 707693
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: N1(C(CN(CC1)Cc1ccc(cc1)O)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccc(cc1)O
• InChI: InChI=1S/C21H35N3O2/c1-17(2)23-10-7-19(8-11-23)24-13-12-22(16-20(24)9-14-25)15-18-3-5-21(26)6-4-18/h3-6,17,19-20,25-26H,7-16H2,1-2H3
• InChIKey: PGTCHVIKPJBJMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 2.23
• LOG S: -0.68
• 极化表面积: 50.18 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.837511
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.001176
• LogD (pH = 7.4): -1.0114549
• Log P: 0.9469254
• 摩尔折射率: 108.0781 cm^3
• 极化性: 42.30517 Å^3
• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 6