2-(4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 458862
• 分子式: C25H39N5O2
• 平均质量: 441.60946
• 单一同位素质量: 441.31037551
• SMILES: n1(ncc(c1)CN1CC(N(CC1)C1CCN(CC1)C(C)C)CCO)c1c(OC)cccc1
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C25H39N5O2/c1-20(2)28-11-8-22(9-12-28)29-14-13-27(19-23(29)10-15-31)17-21-16-26-30(18-21)24-6-4-5-7-25(24)32-3/h4-7,16,18,20,22-23,31H,8-15,17,19H2,1-3H3
• InChIKey: BNZBUOGBGBFWCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-[1-(1-isopropylpiperidin-4-yl)-4-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}piperazin-2-yl]ethanol
• 别名: 2-(1-(1-isopropyl-4-piperidinyl)-4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.39685
• LogD (pH = 7.4): -0.53073996
• Log P: 1.9197233
• 摩尔折射率: 130.9221 cm^3
• 极化性: 51.30301 Å^3
• 极化表面积: 57.0 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: 7
• 质子供体: 1
• Log P: 2.93
• LOG S: -1.99
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 6