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

• ChemBase编号: 707273
• 分子式: C21H34N4OS
• 平均质量: 390.58586
• 单一同位素质量: 390.24533273
• SMILES: C(=O)(C1CN(C2CCN(Cc3nc(sc3)CC)CC2)CCC1)N1CCCC1
• Canonical SMILES: CCc1scc(n1)CN1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H34N4OS/c1-2-20-22-18(16-27-20)15-23-12-7-19(8-13-23)25-11-5-6-17(14-25)21(26)24-9-3-4-10-24/h16-17,19H,2-15H2,1H3
• InChIKey: GCBWQXOTWWQQHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9915714
• LogD (pH = 7.4): -0.7809006
• Log P: 1.780539
• 摩尔折射率: 111.1901 cm^3
• 极化性: 43.2422 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.97
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5