N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide

• ChemBase编号: 381568
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: n1c(sc(c1C)C)C(NC(=O)C1CCN(C(=O)COC)CC1)CC
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NC(c1sc(c(n1)C)C)CC
• InChI: InChI=1S/C17H27N3O3S/c1-5-14(17-18-11(2)12(3)24-17)19-16(22)13-6-8-20(9-7-13)15(21)10-23-4/h13-14H,5-10H2,1-4H3,(H,19,22)
• InChIKey: QHIJBYGYPQVWTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.147706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0572239
• LogD (pH = 7.4): 1.0577291
• Log P: 1.0577363
• 摩尔折射率: 93.6272 cm^3
• 极化性: 36.161766 Å^3
• 极化表面积: 71.53 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: 1.62
• LOG S: -3.16
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6