N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 569759
• 分子式: C19H29N5O2S
• 平均质量: 391.53086
• 单一同位素质量: 391.20419619
• SMILES: n1c(scc1CNC(=O)C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1)N
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCc1csc(n1)N
• InChI: InChI=1S/C19H29N5O2S/c20-19-22-15(12-27-19)10-21-17(25)14-2-1-7-24(11-14)16-5-8-23(9-6-16)18(26)13-3-4-13/h12-14,16H,1-11H2,(H2,20,22)(H,21,25)
• InChIKey: SWLYJIAITRVCHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-1'-(cyclopropylcarbonyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.983765
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.206105
• LogD (pH = 7.4): -1.86235
• Log P: 0.18947954
• 摩尔折射率: 105.5289 cm^3
• 极化性: 40.50245 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: -0.09
• LOG S: -3.29
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5