N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1-ethyl-3-methylpiperidine-3-carboxamide

• ChemBase编号: 682382
• 分子式: C17H29N3OS
• 平均质量: 323.49666
• 单一同位素质量: 323.20313356
• SMILES: n1c(c(sc1CCCNC(=O)C1(CN(CCC1)CC)C)C)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H29N3OS/c1-5-20-11-7-9-17(4,12-20)16(21)18-10-6-8-15-19-13(2)14(3)22-15/h5-12H2,1-4H3,(H,18,21)
• InChIKey: XUHFLUREUVONLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1-ethyl-3-methylpiperidine-3-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1-ethyl-3-methylpiperidine-3-carboxamide
• 别名: N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1-ethyl-3-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.769448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.92372996
• LogD (pH = 7.4): 0.18298578
• Log P: 2.5080805
• 摩尔折射率: 92.4347 cm^3
• 极化性: 35.726154 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.11
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6