N-({1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 498336
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)NCC1CCCN(C1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H24N4OS/c1-23-17-8-3-2-7-16(17)22-19(23)14-24-10-4-6-15(13-24)12-21-20(25)18-9-5-11-26-18/h2-3,5,7-9,11,15H,4,6,10,12-14H2,1H3,(H,21,25)
• InChIKey: OTWOYAKCDKGMRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-({1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• 别名: N-({1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-piperidinyl}methyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.156063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.86857337
• LogD (pH = 7.4): 2.4767752
• Log P: 2.7969809
• 摩尔折射率: 104.8401 cm^3
• 极化性: 41.18616 Å^3
• 极化表面积: 50.16 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: 2.6
• LOG S: -4.53
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5