methyl 4-({4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 533467
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(c(CN2CCC(Sc3cc(ccc3)C)CC2)c[nH]n1)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCC(CC1)Sc1cccc(c1)C
• InChI: InChI=1S/C18H23N3O2S/c1-13-4-3-5-16(10-13)24-15-6-8-21(9-7-15)12-14-11-19-20-17(14)18(22)23-2/h3-5,10-11,15H,6-9,12H2,1-2H3,(H,19,20)
• InChIKey: DPCPFNNIYSREKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-({4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylate
• 别名: methyl 4-({4-[(3-methylphenyl)thio]-1-piperidinyl}methyl)-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.971164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5103226
• LogD (pH = 7.4): 2.9616134
• Log P: 3.152119
• 摩尔折射率: 99.3609 cm^3
• 极化性: 37.81714 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 2.85
• LOG S: -3.15
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6