N-(propan-2-yl)-1-{1-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 684693
• 分子式: C21H34N4O2S
• 平均质量: 406.58526
• 单一同位素质量: 406.24024735
• SMILES: c1(nc(sc1)C(C)C)C(=O)N1CCC(N2CCC(C(=O)NC(C)C)CC2)CC1
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)C(=O)c1csc(n1)C(C)C)C
• InChI: InChI=1S/C21H34N4O2S/c1-14(2)20-23-18(13-28-20)21(27)25-11-7-17(8-12-25)24-9-5-16(6-10-24)19(26)22-15(3)4/h13-17H,5-12H2,1-4H3,(H,22,26)
• InChIKey: KLPXUZWPQYRFQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-1-{1-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-isopropyl-1-[1-(2-isopropyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-isopropyl-1'-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.036263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2975553
• LogD (pH = 7.4): 0.21870746
• Log P: 1.9725014
• 摩尔折射率: 113.1276 cm^3
• 极化性: 43.472652 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 0.19
• LOG S: -4.14
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3