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

• ChemBase编号: 503323
• 分子式: C25H32N4O
• 平均质量: 404.54778
• 单一同位素质量: 404.25761166
• SMILES: c1(c(nn(c1)CCC)C)CN1CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCCC(C1)CNC(=O)c1cccc2c1cccc2)C
• InChI: InChI=1S/C25H32N4O/c1-3-13-29-18-22(19(2)27-29)17-28-14-7-8-20(16-28)15-26-25(30)24-12-6-10-21-9-4-5-11-23(21)24/h4-6,9-12,18,20H,3,7-8,13-17H2,1-2H3,(H,26,30)
• InChIKey: MADHZUAHDJZKME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide
• IUPAC传统名: N-({1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl}methyl)naphthalene-1-carboxamide
• 别名: N-({1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methyl)-1-naphthamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.0211985
• LogD (pH = 7.4): 2.7936375
• Log P: 3.7290363
• 摩尔折射率: 134.0337 cm^3
• 极化性: 48.003254 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.402775
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 3.89
• LOG S: -5.76
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4