N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-4-(4-methylphenoxy)piperidine-4-carboxamide

• ChemBase编号: 512326
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1([nH]nc(c1)CN(C(=O)C1(Oc2ccc(cc2)C)CCNCC1)C)C1CC1
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C21H28N4O2/c1-15-3-7-18(8-4-15)27-21(9-11-22-12-10-21)20(26)25(2)14-17-13-19(24-23-17)16-5-6-16/h3-4,7-8,13,16,22H,5-6,9-12,14H2,1-2H3,(H,23,24)
• InChIKey: MTGMNHMGTMRBKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-4-(4-methylphenoxy)piperidine-4-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-4-(4-methylphenoxy)piperidine-4-carboxamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-4-(4-methylphenoxy)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.068042
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.134526
• LogD (pH = 7.4): -0.123633586
• Log P: 2.0527537
• 摩尔折射率: 105.5797 cm^3
• 极化性: 40.622955 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.41
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6