N3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-1,3-dicarboxamide

• ChemBase编号: 469733
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: n1c(sc2c1CCCC2)CCNC(=O)C1CN(C(=O)N)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H24N4O2S/c17-16(22)20-9-3-4-11(10-20)15(21)18-8-7-14-19-12-5-1-2-6-13(12)23-14/h11H,1-10H2,(H2,17,22)(H,18,21)
• InChIKey: TWKWJTIOBYHJSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-1,3-dicarboxamide
• 别名: N~3~-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.214106
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8805237
• LogD (pH = 7.4): 0.8813144
• Log P: 0.8813245
• 摩尔折射率: 88.7267 cm^3
• 极化性: 34.04106 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.19
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4