3-(3,3-diphenylpiperidine-1-carbonyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 325353
• 分子式: C26H29N3O
• 平均质量: 399.52796
• 单一同位素质量: 399.23106256
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H29N3O/c1-28-23-16-9-8-15-22(23)24(27-28)25(30)29-18-10-17-26(19-29,20-11-4-2-5-12-20)21-13-6-3-7-14-21/h2-7,11-14H,8-10,15-19H2,1H3
• InChIKey: GHDNIURUXRNGAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,3-diphenylpiperidine-1-carbonyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-(3,3-diphenylpiperidine-1-carbonyl)-1-methyl-4,5,6,7-tetrahydroindazole
• 别名: 3-[(3,3-diphenylpiperidin-1-yl)carbonyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.1622415
• LogD (pH = 7.4): 5.1622443
• Log P: 5.1622443
• 摩尔折射率: 142.671 cm^3
• 极化性: 45.898052 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.9
• LOG S: -7.32
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3