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

• ChemBase编号: 564609
• 分子式: C25H39N5O2
• 平均质量: 441.60946
• 单一同位素质量: 441.31037551
• SMILES: n1(cc(c2c1cccc2)CN1CC(N(CC1)C1CCN(CC1)C(C)C)CCO)CC(=O)N
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cn(c2c1cccc2)CC(=O)N
• InChI: InChI=1S/C25H39N5O2/c1-19(2)28-10-7-21(8-11-28)30-13-12-27(17-22(30)9-14-31)15-20-16-29(18-25(26)32)24-6-4-3-5-23(20)24/h3-6,16,19,21-22,31H,7-15,17-18H2,1-2H3,(H2,26,32)
• InChIKey: GPYKRHSWJVAGPT-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}-1H-indol-1-yl)acetamide
• IUPAC传统名: 2-(3-{[3-(2-hydroxyethyl)-4-(1-isopropylpiperidin-4-yl)piperazin-1-yl]methyl}indol-1-yl)acetamide
• 别名: 2-(3-{[3-(2-hydroxyethyl)-4-(1-isopropyl-4-piperidinyl)-1-piperazinyl]methyl}-1H-indol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.727902
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.2856894
• LogD (pH = 7.4): -2.3061156
• Log P: 0.9850548
• 摩尔折射率: 129.9872 cm^3
• 极化性: 51.80505 Å^3
• 极化表面积: 77.97 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: 2.0
• LOG S: -0.68
• 极化表面积: 77.97 Å^2
• 可自由旋转的化学键: 7