1-(carbamoylmethyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 819529
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: n1c(sc2c1CCCC2)CCNC(=O)C1CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C17H26N4O2S/c18-15(22)11-21-9-3-4-12(10-21)17(23)19-8-7-16-20-13-5-1-2-6-14(13)24-16/h12H,1-11H2,(H2,18,22)(H,19,23)
• InChIKey: MXFIYAGZGIZKAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.3717985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4385921
• LogD (pH = 7.4): 0.24014933
• Log P: 0.6590164
• 摩尔折射率: 93.6856 cm^3
• 极化性: 36.248806 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: 1.33
• LOG S: -2.89
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6