1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 400337
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: n1n(c(c(c1C)CCC(=O)N1CCC(Sc2c(C)cccc2)CC1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)Sc1ccccc1C)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H29N3OS/c1-15-7-5-6-8-20(15)26-18-11-13-24(14-12-18)21(25)10-9-19-16(2)22-23(4)17(19)3/h5-8,18H,9-14H2,1-4H3
• InChIKey: FMMLGOZSUULXGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 4-[(2-methylphenyl)thio]-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1962087
• LogD (pH = 7.4): 3.198697
• Log P: 3.1987288
• 摩尔折射率: 121.6463 cm^3
• 极化性: 42.036983 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 4.04
• LOG S: -5.36
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5