N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide

• ChemBase编号: 772616
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(n(ccn1)CC)CN1CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC(C1)CNC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C23H28N4O/c1-2-27-14-12-24-22(27)17-26-13-6-7-18(16-26)15-25-23(28)21-11-5-9-19-8-3-4-10-20(19)21/h3-5,8-12,14,18H,2,6-7,13,15-17H2,1H3,(H,25,28)
• InChIKey: UJGORUVGFUTNCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide
• IUPAC传统名: N-({1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide
• 别名: N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-piperidinyl}methyl)-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.402775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1892292
• LogD (pH = 7.4): 2.5999053
• Log P: 2.8256562
• 摩尔折射率: 113.1933 cm^3
• 极化性: 44.401905 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.76
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5