N-methyl-1-(propan-2-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 678705
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c1(n[nH]c(c1)CN(C(=O)C1CCN(CC1)C(C)C)C)c1sccc1
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)c1cccs1)C)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C18H26N4OS/c1-13(2)22-8-6-14(7-9-22)18(23)21(3)12-15-11-16(20-19-15)17-5-4-10-24-17/h4-5,10-11,13-14H,6-9,12H2,1-3H3,(H,19,20)
• InChIKey: KKNMUBCRRHOMAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(propan-2-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-methyl-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}piperidine-4-carboxamide
• 别名: 1-isopropyl-N-methyl-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.684585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.899368
• LogD (pH = 7.4): 0.5095693
• Log P: 2.4359546
• 摩尔折射率: 98.9846 cm^3
• 极化性: 39.012745 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.41
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5