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

• ChemBase编号: 649231
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: n1c(c(sc1CCC)CNC(=O)C1CCN(CC(=O)N)CC1)C
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)C1CCN(CC1)CC(=O)N)C
• InChI: InChI=1S/C16H26N4O2S/c1-3-4-15-19-11(2)13(23-15)9-18-16(22)12-5-7-20(8-6-12)10-14(17)21/h12H,3-10H2,1-2H3,(H2,17,21)(H,18,22)
• InChIKey: JBSAIUBDDODMOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.267595
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5708044
• LogD (pH = 7.4): -0.0052005616
• Log P: 0.26629898
• 摩尔折射率: 90.8609 cm^3
• 极化性: 35.131107 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.43
• LOG S: -2.04
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 7