1-[(3-methyl-1H-pyrazol-5-yl)methyl]-3-(3-methylthiophene-2-carbonyl)piperidine

• ChemBase编号: 400018
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: c1(C(=O)C2CN(Cc3[nH]nc(c3)C)CCC2)c(ccs1)C
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C16H21N3OS/c1-11-5-7-21-16(11)15(20)13-4-3-6-19(9-13)10-14-8-12(2)17-18-14/h5,7-8,13H,3-4,6,9-10H2,1-2H3,(H,17,18)
• InChIKey: IVPLXAZTWPHMNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methyl-1H-pyrazol-5-yl)methyl]-3-(3-methylthiophene-2-carbonyl)piperidine
• IUPAC传统名: 1-[(5-methyl-2H-pyrazol-3-yl)methyl]-3-(3-methylthiophene-2-carbonyl)piperidine
• 别名: {1-[(3-methyl-1H-pyrazol-5-yl)methyl]-3-piperidinyl}(3-methyl-2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 14.564829
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.324245
• LogD (pH = 7.4): 2.5744112
• Log P: 2.6797578
• 摩尔折射率: 86.7332 cm^3
• 极化性: 32.657696 Å^3
• 极化表面积: 48.99 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: 3.01
• LOG S: -3.29
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4