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

• ChemBase编号: 528744
• 分子式: C14H21ClN4O2S
• 平均质量: 344.86014
• 单一同位素质量: 344.10737461
• SMILES: s1c(c(nc1CCNC(=O)C1CN(CC(=O)N)CCC1)C)Cl
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C14H21ClN4O2S/c1-9-13(15)22-12(18-9)4-5-17-14(21)10-3-2-6-19(7-10)8-11(16)20/h10H,2-8H2,1H3,(H2,16,20)(H,17,21)
• InChIKey: LDMSEUZAAYEQLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5326185
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9950172
• LogD (pH = 7.4): -0.31703973
• Log P: 0.10181762
• 摩尔折射率: 85.2453 cm^3
• 极化性: 33.539536 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.31
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6