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

• ChemBase编号: 540002
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: n1c(c(sc1CCCNC(=O)C1CCN(CC(=O)N)CC1)C)C
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C16H26N4O2S/c1-11-12(2)23-15(19-11)4-3-7-18-16(22)13-5-8-20(9-6-13)10-14(17)21/h13H,3-10H2,1-2H3,(H2,17,21)(H,18,22)
• InChIKey: IEJSZABQIWYPNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.468866
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7267518
• LogD (pH = 7.4): -0.16110858
• Log P: 0.11039153
• 摩尔折射率: 91.2459 cm^3
• 极化性: 35.132904 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: 0.56
• LOG S: -2.15
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 7