3-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]-1H-indazole

• ChemBase编号: 748184
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C21H23N3O2/c1-15-6-4-8-17(12-15)26-14-16-7-5-11-24(13-16)21(25)20-18-9-2-3-10-19(18)22-23-20/h2-4,6,8-10,12,16H,5,7,11,13-14H2,1H3,(H,22,23)
• InChIKey: OLNGOBCUQZSANC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]-1H-indazole
• IUPAC传统名: 3-[3-(3-methylphenoxymethyl)piperidine-1-carbonyl]-1H-indazole
• 别名: 3-({3-[(3-methylphenoxy)methyl]-1-piperidinyl}carbonyl)-1H-indazole

理论计算性质

JChem

• Acid pKa: 10.19844
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6479318
• LogD (pH = 7.4): 3.647267
• Log P: 3.6479404
• 摩尔折射率: 102.3175 cm^3
• 极化性: 39.852413 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 2.83
• LOG S: -4.16
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4