1-[(1-methyl-1H-pyrrol-2-yl)methyl]-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 427745
• 分子式: C22H33N3OS
• 平均质量: 387.58192
• 单一同位素质量: 387.23443369
• SMILES: N(C(=O)C1CCN(Cc2n(ccc2)C)CC1)(Cc1c(ccs1)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)C1CCN(CC1)Cc1cccn1C)Cc1sccc1C)C
• InChI: InChI=1S/C22H33N3OS/c1-17(2)14-25(16-21-18(3)9-13-27-21)22(26)19-7-11-24(12-8-19)15-20-6-5-10-23(20)4/h5-6,9-10,13,17,19H,7-8,11-12,14-16H2,1-4H3
• InChIKey: SBYPFFFZNGOVAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-pyrrol-2-yl)methyl]-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-1-[(1-methylpyrrol-2-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]piperidine-4-carboxamide
• 别名: N-isobutyl-1-[(1-methyl-1H-pyrrol-2-yl)methyl]-N-[(3-methyl-2-thienyl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4001495
• LogD (pH = 7.4): 3.1569185
• Log P: 4.2468033
• 摩尔折射率: 114.4191 cm^3
• 极化性: 43.89984 Å^3
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.96
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 7