4-(1-{[1-(2-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)morpholine

• ChemBase编号: 820774
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: n1(ncc(c1)CN1CCC(N2CCOCC2)CC1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1n1ncc(c1)CN1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C19H25ClN4O/c20-18-3-1-2-4-19(18)24-15-16(13-21-24)14-22-7-5-17(6-8-22)23-9-11-25-12-10-23/h1-4,13,15,17H,5-12,14H2
• InChIKey: DKNOETDRXNYWHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[1-(2-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)morpholine
• IUPAC传统名: 4-(1-{[1-(2-chlorophenyl)pyrazol-4-yl]methyl}piperidin-4-yl)morpholine
• 别名: 4-(1-{[1-(2-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0909594
• LogD (pH = 7.4): 1.2697301
• Log P: 2.4128115
• 摩尔折射率: 102.2928 cm^3
• 极化性: 39.981476 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.99
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4