N-({1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 438375
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(CNC(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCC1CCCN(C1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C23H26N4O3/c1-26-19-7-3-2-6-18(19)25-22(26)14-27-10-4-5-16(13-27)12-24-23(28)17-8-9-20-21(11-17)30-15-29-20/h2-3,6-9,11,16H,4-5,10,12-15H2,1H3,(H,24,28)
• InChIKey: CZZJHNWOGABMQL-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)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-({1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-({1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-piperidinyl}methyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.616134
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.520517
• LogD (pH = 7.4): 2.1543782
• Log P: 2.507333
• 摩尔折射率: 113.7171 cm^3
• 极化性: 44.979694 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.2
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5