N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 389679
• 分子式: C21H36N4OS
• 平均质量: 392.60174
• 单一同位素质量: 392.26098279
• SMILES: n1c(sc(c1C)C)CCNC(=O)C1CN(C2CCN(CC2)C(C)C)CCC1
• Canonical SMILES: CC(N1CCC(CC1)N1CCCC(C1)C(=O)NCCc1sc(c(n1)C)C)C
• InChI: InChI=1S/C21H36N4OS/c1-15(2)24-12-8-19(9-13-24)25-11-5-6-18(14-25)21(26)22-10-7-20-23-16(3)17(4)27-20/h15,18-19H,5-14H2,1-4H3,(H,22,26)
• InChIKey: MHWZLDHRCDMCHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1-(1-isopropylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1'-isopropyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.599533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4589245
• LogD (pH = 7.4): -1.0140338
• Log P: 2.1067863
• 摩尔折射率: 113.0486 cm^3
• 极化性: 43.88908 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.46
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5