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

• ChemBase编号: 711084
• 分子式: C19H29N5O2S
• 平均质量: 391.53086
• 单一同位素质量: 391.20419619
• SMILES: n1c(scc1C(=O)N)N1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C19H29N5O2S/c20-17(25)16-13-27-19(21-16)23-10-5-15(6-11-23)24-9-3-4-14(12-24)18(26)22-7-1-2-8-22/h13-15H,1-12H2,(H2,20,25)
• InChIKey: FAWKPAUUGUKPFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}-1,3-thiazole-4-carboxamide
• 别名: 2-[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.217835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3051722
• LogD (pH = 7.4): -0.7862107
• Log P: 0.9628543
• 摩尔折射率: 106.7103 cm^3
• 极化性: 40.308994 Å^3
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.09
• LOG S: -3.29
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 4