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

• ChemBase编号: 474696
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)c1n(C)nc2c1CCCC2
• InChI: InChI=1S/C22H29N3O3/c1-24-21(19-10-3-4-11-20(19)23-24)22(26)25-12-6-7-16(14-25)15-28-18-9-5-8-17(13-18)27-2/h5,8-9,13,16H,3-4,6-7,10-12,14-15H2,1-2H3
• InChIKey: QJCDAQSKSPBEGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-methoxyphenoxymethyl)piperidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 3-[3-(3-methoxyphenoxymethyl)piperidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydroindazole
• 别名: 3-({3-[(3-methoxyphenoxy)methyl]-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): 2.941892
• LogD (pH = 7.4): 2.941966
• Log P: 2.941967
• 摩尔折射率: 119.9357 cm^3
• 极化性: 41.334297 Å^3
• 极化表面积: 56.59 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: 2.2
• LOG S: -3.88
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5