1-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide

• ChemBase编号: 845885
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: n1c(scc1C(=O)N)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1scc(n1)C(=O)N)NC1CC1
• InChI: InChI=1S/C18H27N5O2S/c19-16(24)15-11-26-18(21-15)22-8-5-14(6-9-22)23-7-1-2-12(10-23)17(25)20-13-3-4-13/h11-14H,1-10H2,(H2,19,24)(H,20,25)
• InChIKey: IYVQZWBSCCRTJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• IUPAC传统名: 1-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
• 别名: 1'-[4-(aminocarbonyl)-1,3-thiazol-2-yl]-N-cyclopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.19344
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4404502
• LogD (pH = 7.4): -0.8864869
• Log P: 0.7989453
• 摩尔折射率: 101.4838 cm^3
• 极化性: 38.47689 Å^3
• 极化表面积: 91.56 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: 2
• Log P: -0.94
• LOG S: -2.46
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5