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

• ChemBase编号: 320154
• 分子式: C21H27ClN4O2
• 平均质量: 402.91768
• 单一同位素质量: 402.1822538
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN1CC(C(=O)N2CCOCC2)CCC1
• Canonical SMILES: Clc1cccc(c1)c1nn(cc1CN1CCCC(C1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C21H27ClN4O2/c1-24-13-18(20(23-24)16-4-2-6-19(22)12-16)15-25-7-3-5-17(14-25)21(27)26-8-10-28-11-9-26/h2,4,6,12-13,17H,3,5,7-11,14-15H2,1H3
• InChIKey: AGXFLNUCDPKGPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5673246
• LogD (pH = 7.4): 1.028944
• Log P: 2.6305501
• 摩尔折射率: 121.9911 cm^3
• 极化性: 43.930515 Å^3
• 极化表面积: 50.6 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: 2.99
• LOG S: -2.14
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4