4-(4-{[3-(2-hydroxyethyl)-4-[1-(propan-2-yl)piperidin-4-yl]piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol

• ChemBase编号: 794249
• 分子式: C25H39N3O2
• 平均质量: 413.59606
• 单一同位素质量: 413.3042275
• SMILES: N1(C(CN(CC1)Cc1ccc(C#CCCO)cc1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccc(cc1)C#CCCO
• InChI: InChI=1S/C25H39N3O2/c1-21(2)27-13-10-24(11-14-27)28-16-15-26(20-25(28)12-18-30)19-23-8-6-22(7-9-23)5-3-4-17-29/h6-9,21,24-25,29-30H,4,10-20H2,1-2H3
• InChIKey: FDMFCCQJSIZOSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.428271
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.797463
• LogD (pH = 7.4): -0.8001755
• Log P: 1.9867315
• 摩尔折射率: 123.3 cm^3
• 极化性: 48.586285 Å^3
• 极化表面积: 50.18 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: 5
• 质子供体: 2
• Log P: 2.23
• LOG S: -1.94
• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 8