N-[2-(1-methylpiperidin-3-yl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

• ChemBase编号: 784087
• 分子式: C16H25N3OS
• 平均质量: 307.4542
• 单一同位素质量: 307.17183344
• SMILES: c1(nc2c(s1)CCCC2)C(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H25N3OS/c1-19-10-4-5-12(11-19)8-9-17-15(20)16-18-13-6-2-3-7-14(13)21-16/h12H,2-11H2,1H3,(H,17,20)
• InChIKey: FHPOQXVUWFRVOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpiperidin-3-yl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
• IUPAC传统名: N-[2-(1-methylpiperidin-3-yl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
• 别名: N-[2-(1-methylpiperidin-3-yl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.744065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.88409543
• LogD (pH = 7.4): 0.47322774
• Log P: 2.474485
• 摩尔折射率: 86.5853 cm^3
• 极化性: 32.970657 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 4.18
• LOG S: -5.01
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4