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

• ChemBase编号: 513590
• 分子式: C23H39N3O3
• 平均质量: 405.57406
• 单一同位素质量: 405.29914212
• SMILES: N1(C(CN(Cc2cc(OCCO)ccc2)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cccc(c1)OCCO
• InChI: InChI=1S/C23H39N3O3/c1-19(2)25-9-6-21(7-10-25)26-12-11-24(18-22(26)8-13-27)17-20-4-3-5-23(16-20)29-15-14-28/h3-5,16,19,21-22,27-28H,6-15,17-18H2,1-2H3
• InChIKey: CUZDEKPCWNCESG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.040908
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.529512
• LogD (pH = 7.4): -1.5512161
• Log P: 1.1438028
• 摩尔折射率: 118.8527 cm^3
• 极化性: 46.67169 Å^3
• 极化表面积: 59.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.94
• LOG S: -0.23
• 极化表面积: 59.41 Å^2
• 可自由旋转的化学键: 8