5-(4-benzylpiperidin-1-yl)-1-ethyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 368821
• 分子式: C26H36N4O2
• 平均质量: 436.58964
• 单一同位素质量: 436.28382641
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCC(Cc2ccccc2)CC1)C(=O)N1CCOCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCC(CC1)Cc1ccccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C26H36N4O2/c1-2-30-24-9-8-22(19-23(24)25(27-30)26(31)29-14-16-32-17-15-29)28-12-10-21(11-13-28)18-20-6-4-3-5-7-20/h3-7,21-22H,2,8-19H2,1H3
• InChIKey: ZUYVPIOYHOVIEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-benzylpiperidin-1-yl)-1-ethyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-(4-benzylpiperidin-1-yl)-1-ethyl-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 5-(4-benzyl-1-piperidinyl)-1-ethyl-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.34735763
• LogD (pH = 7.4): 1.9967233
• Log P: 3.4773898
• 摩尔折射率: 139.5809 cm^3
• 极化性: 48.755573 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.81
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4