4-(1-{[1-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)morpholine

• ChemBase编号: 520394
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: n1(ncc(c1)CN1CC(N2CCOCC2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1ncc(c1)CN1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C19H25ClN4O/c20-17-3-5-18(6-4-17)24-14-16(12-21-24)13-22-7-1-2-19(15-22)23-8-10-25-11-9-23/h3-6,12,14,19H,1-2,7-11,13,15H2
• InChIKey: AAMKTOHYSFVPDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[1-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)morpholine
• IUPAC传统名: 4-(1-{[1-(4-chlorophenyl)pyrazol-4-yl]methyl}piperidin-3-yl)morpholine
• 别名: 4-(1-{[1-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.053200882
• LogD (pH = 7.4): 1.8405719
• Log P: 2.8702145
• 摩尔折射率: 102.072 cm^3
• 极化性: 39.95632 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: 5
• 质子供体: 0
• Log P: 3.52
• LOG S: -2.17
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4