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

• ChemBase编号: 554594
• 分子式: C18H29N5O3S
• 平均质量: 395.51956
• 单一同位素质量: 395.19911081
• SMILES: n1c(scc1C(=O)N)N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C18H29N5O3S/c1-26-10-6-20-17(25)13-3-2-7-23(11-13)14-4-8-22(9-5-14)18-21-15(12-27-18)16(19)24/h12-14H,2-11H2,1H3,(H2,19,24)(H,20,25)
• InChIKey: LDQYKROHQQCAAR-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-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(4-carbamoyl-1,3-thiazol-2-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-[4-(aminocarbonyl)-1,3-thiazol-2-yl]-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.195066
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9764893
• LogD (pH = 7.4): -1.4508411
• Log P: 0.28640527
• 摩尔折射率: 105.3161 cm^3
• 极化性: 39.921776 Å^3
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.15
• LOG S: -2.41
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 7