N-cyclopropyl-1-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)piperidine-4-carboxamide

• ChemBase编号: 838218
• 分子式: C22H31N5OS
• 平均质量: 413.57944
• 单一同位素质量: 413.22493164
• SMILES: n1(c2nccs2)c(CN2CCC(N3CCC(C(=O)NC4CC4)CC3)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cccn1c1nccs1)NC1CC1
• InChI: InChI=1S/C22H31N5OS/c28-21(24-18-3-4-18)17-5-13-26(14-6-17)19-7-11-25(12-8-19)16-20-2-1-10-27(20)22-23-9-15-29-22/h1-2,9-10,15,17-19H,3-8,11-14,16H2,(H,24,28)
• InChIKey: DNTYPBKLZOKQJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)piperidine-4-carboxamide
• 别名: N-cyclopropyl-1'-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.848407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2774951
• LogD (pH = 7.4): -0.39797944
• Log P: 2.12142
• 摩尔折射率: 126.6754 cm^3
• 极化性: 45.113743 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.87
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6