2-ethoxy-6-{[3-(2-hydroxyethyl)-4-[1-(propan-2-yl)piperidin-4-yl]piperazin-1-yl]methyl}phenol

• ChemBase编号: 539522
• 分子式: C23H39N3O3
• 平均质量: 405.57406
• 单一同位素质量: 405.29914212
• SMILES: N1(C(CN(Cc2c(c(OCC)ccc2)O)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cccc(c1O)OCC
• InChI: InChI=1S/C23H39N3O3/c1-4-29-22-7-5-6-19(23(22)28)16-24-13-14-26(21(17-24)10-15-27)20-8-11-25(12-9-20)18(2)3/h5-7,18,20-21,27-28H,4,8-17H2,1-3H3
• InChIKey: QVBMTWUONYBQMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-{[3-(2-hydroxyethyl)-4-[1-(propan-2-yl)piperidin-4-yl]piperazin-1-yl]methyl}phenol
• IUPAC传统名: 2-ethoxy-6-{[3-(2-hydroxyethyl)-4-(1-isopropylpiperidin-4-yl)piperazin-1-yl]methyl}phenol
• 别名: 2-ethoxy-6-{[3-(2-hydroxyethyl)-4-(1-isopropyl-4-piperidinyl)-1-piperazinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.111207
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.2149653
• LogD (pH = 7.4): -1.1696281
• Log P: 0.91514117
• 摩尔折射率: 119.2899 cm^3
• 极化性: 46.65768 Å^3
• 极化表面积: 59.41 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: 6
• 质子供体: 2
• Log P: 2.29
• LOG S: -1.06
• 极化表面积: 59.41 Å^2
• 可自由旋转的化学键: 5