4-{1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl}morpholine

• ChemBase编号: 380733
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C(=O)N2CC(N3CCOCC3)CCC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C20H26N4O3/c1-26-19-7-3-2-6-18(19)24-14-16(13-21-24)20(25)23-8-4-5-17(15-23)22-9-11-27-12-10-22/h2-3,6-7,13-14,17H,4-5,8-12,15H2,1H3
• InChIKey: MUKYNXHEAGLFBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl}morpholine
• IUPAC传统名: 4-{1-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]piperidin-3-yl}morpholine
• 别名: 4-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-3-piperidinyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.38858837
• LogD (pH = 7.4): 1.4089432
• Log P: 1.4650941
• 摩尔折射率: 104.0595 cm^3
• 极化性: 40.102913 Å^3
• 极化表面积: 59.83 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: 6
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.24
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 3