N-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl}furan-2-carboxamide

• ChemBase编号: 465245
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: n1c(sc2c1CCCC2)CN1CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: O=C(c1ccco1)NCC1CCCN(C1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H25N3O2S/c23-19(16-7-4-10-24-16)20-11-14-5-3-9-22(12-14)13-18-21-15-6-1-2-8-17(15)25-18/h4,7,10,14H,1-3,5-6,8-9,11-13H2,(H,20,23)
• InChIKey: DUTCALBKLBWBPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl}furan-2-carboxamide
• 别名: N-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-piperidinyl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.025767
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.56450456
• LogD (pH = 7.4): 2.2001257
• Log P: 2.5518143
• 摩尔折射率: 98.7388 cm^3
• 极化性: 37.588356 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.36
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5