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

• ChemBase编号: 475291
• 分子式: C16H25N5O2S
• 平均质量: 351.467
• 单一同位素质量: 351.17289607
• SMILES: C(=O)(N1CC(C(=O)N2CCN(c3nccs3)CC2)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)N1CCN(CC1)c1nccs1
• InChI: InChI=1S/C16H25N5O2S/c1-18(2)16(23)21-6-3-4-13(12-21)14(22)19-7-9-20(10-8-19)15-17-5-11-24-15/h5,11,13H,3-4,6-10,12H2,1-2H3
• InChIKey: WGSPACDAPVTDKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-3-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]piperidine-1-carboxamide
• 别名: N,N-dimethyl-3-{[4-(1,3-thiazol-2-yl)-1-piperazinyl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4798384
• LogD (pH = 7.4): 0.48155862
• Log P: 0.4815806
• 摩尔折射率: 93.8032 cm^3
• 极化性: 35.350395 Å^3
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.11
• LOG S: -3.17
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 2