1-{1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 519045
• 分子式: C21H33N3OS
• 平均质量: 375.57122
• 单一同位素质量: 375.23443369
• SMILES: C(=O)(N1CCCC1)C1CCN(C2CCN(Cc3c(ccs3)C)CC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)C1CCN(CC1)Cc1sccc1C
• InChI: InChI=1S/C21H33N3OS/c1-17-8-15-26-20(17)16-22-11-6-19(7-12-22)23-13-4-18(5-14-23)21(25)24-9-2-3-10-24/h8,15,18-19H,2-7,9-14,16H2,1H3
• InChIKey: NYCGGYFQVFKNAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}-4-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-[(3-methyl-2-thienyl)methyl]-4-(1-pyrrolidinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8106265
• LogD (pH = 7.4): -0.24987921
• Log P: 2.4870691
• 摩尔折射率: 109.5214 cm^3
• 极化性: 42.274254 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.1
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4