N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-4-(4-methylphenoxy)piperidine-4-carboxamide

• ChemBase编号: 656915
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c2c(n[nH]1)CCC2)CN(C(=O)C1(Oc2ccc(cc2)C)CCNCC1)C
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)N(Cc1[nH]nc2c1CCC2)C
• InChI: InChI=1S/C21H28N4O2/c1-15-6-8-16(9-7-15)27-21(10-12-22-13-11-21)20(26)25(2)14-19-17-4-3-5-18(17)23-24-19/h6-9,22H,3-5,10-14H2,1-2H3,(H,23,24)
• InChIKey: HABAZGIWQFUTDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-4-(4-methylphenoxy)piperidine-4-carboxamide
• IUPAC传统名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-4-(4-methylphenoxy)piperidine-4-carboxamide
• 别名: N-methyl-4-(4-methylphenoxy)-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.661898
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0383835
• LogD (pH = 7.4): -0.026841933
• Log P: 2.1495538
• 摩尔折射率: 106.0937 cm^3
• 极化性: 40.544437 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: 1.62
• LOG S: -3.27
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5