N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-4-(piperidin-1-yl)butanamide

• ChemBase编号: 698592
• 分子式: C17H27N3OS
• 平均质量: 321.48078
• 单一同位素质量: 321.1874835
• SMILES: c12nc(sc1CCCC2NC(=O)CCCN1CCCCC1)C
• Canonical SMILES: O=C(NC1CCCc2c1nc(s2)C)CCCN1CCCCC1
• InChI: InChI=1S/C17H27N3OS/c1-13-18-17-14(7-5-8-15(17)22-13)19-16(21)9-6-12-20-10-3-2-4-11-20/h14H,2-12H2,1H3,(H,19,21)
• InChIKey: ONIHXSABEABGPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-4-(piperidin-1-yl)butanamide
• IUPAC传统名: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-4-(piperidin-1-yl)butanamide
• 别名: N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-4-(1-piperidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 13.7476
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0661083
• LogD (pH = 7.4): 0.22032654
• Log P: 2.3221505
• 摩尔折射率: 90.3225 cm^3
• 极化性: 35.00081 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.17
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5