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

• ChemBase编号: 510764
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: N1(CC(C(=O)NCCc2ncsc2)CCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCCc1cscn1
• InChI: InChI=1S/C17H28N4OS/c1-20-9-5-16(6-10-20)21-8-2-3-14(11-21)17(22)18-7-4-15-12-23-13-19-15/h12-14,16H,2-11H2,1H3,(H,18,22)
• InChIKey: RQWLUXCMJGDPJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidin-4-yl)-N-[2-(1,3-thiazol-4-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-methylpiperidin-4-yl)-N-[2-(1,3-thiazol-4-yl)ethyl]piperidine-3-carboxamide
• 别名: 1'-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.526901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.5624866
• LogD (pH = 7.4): -2.394668
• Log P: 0.5644777
• 摩尔折射率: 94.3842 cm^3
• 极化性: 36.690704 Å^3
• 极化表面积: 48.47 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: 0.58
• LOG S: -2.15
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5