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

• ChemBase编号: 586429
• 分子式: C20H27ClN4S
• 平均质量: 390.97318
• 单一同位素质量: 390.16449556
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN1CCC(N2CCSCC2)CC1
• Canonical SMILES: Clc1cccc(c1)c1nn(cc1CN1CCC(CC1)N1CCSCC1)C
• InChI: InChI=1S/C20H27ClN4S/c1-23-14-17(20(22-23)16-3-2-4-18(21)13-16)15-24-7-5-19(6-8-24)25-9-11-26-12-10-25/h2-4,13-14,19H,5-12,15H2,1H3
• InChIKey: NVBRPHZCKBRFPR-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}piperidin-4-yl)thiomorpholine
• IUPAC传统名: 4-(1-{[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}piperidin-4-yl)thiomorpholine
• 别名: 4-(1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-piperidinyl)thiomorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3036907
• LogD (pH = 7.4): 1.2911375
• Log P: 3.3675878
• 摩尔折射率: 123.8843 cm^3
• 极化性: 44.795086 Å^3
• 极化表面积: 24.3 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: 3.33
• LOG S: -3.36
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4