1-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropanecarbonyl]-4-(3-methylpyridin-2-yl)piperazine

• ChemBase编号: 664347
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: C1(C(C1)(C)C)(C(=O)N1CCN(c2ncccc2C)CC1)c1sccc1
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)C(=O)C1(CC1(C)C)c1cccs1
• InChI: InChI=1S/C20H25N3OS/c1-15-6-4-8-21-17(15)22-9-11-23(12-10-22)18(24)20(14-19(20,2)3)16-7-5-13-25-16/h4-8,13H,9-12,14H2,1-3H3
• InChIKey: RTAHGYTXNLLBRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropanecarbonyl]-4-(3-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropanecarbonyl]-4-(3-methylpyridin-2-yl)piperazine
• 别名: 1-{[2,2-dimethyl-1-(2-thienyl)cyclopropyl]carbonyl}-4-(3-methyl-2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8559215
• LogD (pH = 7.4): 3.9000044
• Log P: 4.0150723
• 摩尔折射率: 101.9145 cm^3
• 极化性: 38.74437 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.5
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3