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

• ChemBase编号: 603655
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C22H29N3O2/c1-16-7-5-9-18(13-16)27-15-17-8-6-12-25(14-17)22(26)21-19-10-3-4-11-20(19)24(2)23-21/h5,7,9,13,17H,3-4,6,8,10-12,14-15H2,1-2H3
• InChIKey: NKHUAASTPJXCEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-methyl-3-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydroindazole
• 别名: 1-methyl-3-({3-[(3-methylphenoxy)methyl]-1-piperidinyl}carbonyl)-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): 3.9690835
• LogD (pH = 7.4): 3.9690866
• Log P: 3.9690866
• 摩尔折射率: 118.7195 cm^3
• 极化性: 40.576218 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.32
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4