4-(1-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)thiomorpholine

• ChemBase编号: 414431
• 分子式: C26H32N4OS
• 平均质量: 448.62348
• 单一同位素质量: 448.22968266
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN1CCC(N2CCSCC2)CC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc(cc1)Oc1ccccc1)CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C26H32N4OS/c1-28-19-22(20-29-13-11-23(12-14-29)30-15-17-32-18-16-30)26(27-28)21-7-9-25(10-8-21)31-24-5-3-2-4-6-24/h2-10,19,23H,11-18,20H2,1H3
• InChIKey: HONHHFSPIZAFLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 4.67
• LOG S: -4.37
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5

JChem

• LogD (pH = 5.5): -0.40693006
• LogD (pH = 7.4): 2.187714
• Log P: 4.26383
• 摩尔折射率: 145.3203 cm^3
• 极化性: 53.30503 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0