1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[4-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 778781
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C21H29N3OS/c1-5-24-16(3)20(15(2)22-24)14-23-12-6-7-18(13-23)21(25)17-8-10-19(26-4)11-9-17/h8-11,18H,5-7,12-14H2,1-4H3
• InChIKey: DOHVCWYVYDSUPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[4-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[4-(methylsulfanyl)benzoyl]piperidine
• 别名: {1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}[4-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.495487
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.170464
• LogD (pH = 7.4): 2.935402
• Log P: 3.6417165
• 摩尔折射率: 122.7978 cm^3
• 极化性: 42.48546 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 3.88
• LOG S: -4.53
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4