N-methyl-4-(4-methylphenoxy)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 357032
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)C1(Oc2ccc(cc2)C)CCNCC1)C
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C22H30N4O2/c1-16-7-9-17(10-8-16)28-22(11-13-23-14-12-22)21(27)26(2)15-20-18-5-3-4-6-19(18)24-25-20/h7-10,23H,3-6,11-15H2,1-2H3,(H,24,25)
• InChIKey: DCSWNYZFCVSBIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(4-methylphenoxy)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-methyl-4-(4-methylphenoxy)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidine-4-carboxamide
• 别名: N-methyl-4-(4-methylphenoxy)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.421131
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.54149956
• LogD (pH = 7.4): 0.4693836
• Log P: 2.645771
• 摩尔折射率: 110.7503 cm^3
• 极化性: 42.38649 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 2.18
• LOG S: -3.85
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5