5-(4-phenylpiperidin-1-yl)-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 402045
• 分子式: C26H36N4OS
• 平均质量: 452.65524
• 单一同位素质量: 452.26098279
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N1CCC(CC1)c1ccccc1)C(=O)N1CCSCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCC(CC1)c1ccccc1)C(=O)N1CCSCC1
• InChI: InChI=1S/C26H36N4OS/c1-2-12-30-24-9-8-22(28-13-10-21(11-14-28)20-6-4-3-5-7-20)19-23(24)25(27-30)26(31)29-15-17-32-18-16-29/h3-7,21-22H,2,8-19H2,1H3
• InChIKey: IKMIKLMNMTXUMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-phenylpiperidin-1-yl)-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-(4-phenylpiperidin-1-yl)-1-propyl-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 5-(4-phenyl-1-piperidinyl)-1-propyl-3-(4-thiomorpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9664199
• LogD (pH = 7.4): 2.5876603
• Log P: 4.1350026
• 摩尔折射率: 145.7895 cm^3
• 极化性: 51.127075 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.84
• LOG S: -6.58
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3