3-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole

• ChemBase编号: 543460
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)c1n(C)nc2c1CCCC2
• InChI: InChI=1S/C21H27N3O3/c1-23-20(18-5-3-4-6-19(18)22-23)21(25)24-13-11-17(12-14-24)27-16-9-7-15(26-2)8-10-16/h7-10,17H,3-6,11-14H2,1-2H3
• InChIKey: DAIJRJTUSRUZPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 3-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydroindazole
• 别名: 3-{[4-(4-methoxyphenoxy)-1-piperidinyl]carbonyl}-2-methyl-4,5,6,7-tetrahydro-2H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4397345
• LogD (pH = 7.4): 2.4398086
• Log P: 2.4398096
• 摩尔折射率: 115.2165 cm^3
• 极化性: 39.495 Å^3
• 极化表面积: 56.59 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: 2.03
• LOG S: -3.63
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4