3-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}pyridin-2-amine

• ChemBase编号: 638616
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: C(=O)(c1c2c(ccc1)cccc2)C1CN(Cc2c(nccc2)N)CCC1
• Canonical SMILES: Nc1ncccc1CN1CCCC(C1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C22H23N3O/c23-22-18(8-4-12-24-22)15-25-13-5-9-17(14-25)21(26)20-11-3-7-16-6-1-2-10-19(16)20/h1-4,6-8,10-12,17H,5,9,13-15H2,(H2,23,24)
• InChIKey: HCKYXAVWMZLVIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}pyridin-2-amine
• IUPAC传统名: 3-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}pyridin-2-amine
• 别名: {1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}(1-naphthyl)methanone

理论计算性质

JChem

• Acid pKa: 16.281143
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0530685
• LogD (pH = 7.4): 2.8391297
• Log P: 3.4352357
• 摩尔折射率: 105.9529 cm^3
• 极化性: 41.479553 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -3.58
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4