ethyl 4-{[3-(2-hydroxyethyl)-4-[1-(propan-2-yl)piperidin-4-yl]piperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 791271
• 分子式: C21H37N5O3
• 平均质量: 407.55018
• 单一同位素质量: 407.28964007
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(N(CC1)C1CCN(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1c[nH]nc1C(=O)OCC
• InChI: InChI=1S/C21H37N5O3/c1-4-29-21(28)20-17(13-22-23-20)14-24-10-11-26(19(15-24)7-12-27)18-5-8-25(9-6-18)16(2)3/h13,16,18-19,27H,4-12,14-15H2,1-3H3,(H,22,23)
• InChIKey: GKWDTYHCMUOXQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.104527
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8529885
• LogD (pH = 7.4): -1.3792001
• Log P: 0.397246
• 摩尔折射率: 116.1865 cm^3
• 极化性: 44.781055 Å^3
• 极化表面积: 84.93 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: 7
• 质子供体: 2
• Log P: 1.63
• LOG S: -1.04
• 极化表面积: 84.93 Å^2
• 可自由旋转的化学键: 6