N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase编号: 380111
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: n1c(c(sc1C)CNC(=O)C1CN(C2CCOCC2)CCC1)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)C1CCCN(C1)C1CCOCC1)C
• InChI: InChI=1S/C18H29N3O2S/c1-3-16-17(24-13(2)20-16)11-19-18(22)14-5-4-8-21(12-14)15-6-9-23-10-7-15/h14-15H,3-12H2,1-2H3,(H,19,22)
• InChIKey: CXQGUXKFFKHEBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.424573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.185391
• LogD (pH = 7.4): -1.2104967
• Log P: 1.2677832
• 摩尔折射率: 96.6746 cm^3
• 极化性: 37.545933 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 3.11
• LOG S: -4.42
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5