N-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide

• ChemBase编号: 350016
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(cn(nc1)CC)CN1CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCC(C1)CNC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C23H28N4O/c1-2-27-17-19(14-25-27)16-26-12-6-7-18(15-26)13-24-23(28)22-11-5-9-20-8-3-4-10-21(20)22/h3-5,8-11,14,17-18H,2,6-7,12-13,15-16H2,1H3,(H,24,28)
• InChIKey: SAJBVTJJGWKVQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide
• IUPAC传统名: N-({1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide
• 别名: N-({1-[(1-ethyl-1H-pyrazol-4-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): 0.5342204
• LogD (pH = 7.4): 2.3050935
• Log P: 3.0751436
• 摩尔折射率: 124.9182 cm^3
• 极化性: 44.39416 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: 3.14
• LOG S: -4.86
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5