N-[(4-methylphenyl)(pyridin-4-yl)methyl]-4-(piperidin-1-yl)butanamide

• ChemBase编号: 844346
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: C(NC(=O)CCCN1CCCCC1)(c1ccc(cc1)C)c1ccncc1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)NC(=O)CCCN1CCCCC1
• InChI: InChI=1S/C22H29N3O/c1-18-7-9-19(10-8-18)22(20-11-13-23-14-12-20)24-21(26)6-5-17-25-15-3-2-4-16-25/h7-14,22H,2-6,15-17H2,1H3,(H,24,26)
• InChIKey: HLOSCCAVUMXLIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methylphenyl)(pyridin-4-yl)methyl]-4-(piperidin-1-yl)butanamide
• IUPAC传统名: N-[(4-methylphenyl)(pyridin-4-yl)methyl]-4-(piperidin-1-yl)butanamide
• 别名: N-[(4-methylphenyl)(4-pyridinyl)methyl]-4-(1-piperidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 13.508062
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22646458
• LogD (pH = 7.4): 1.1620373
• Log P: 3.2653885
• 摩尔折射率: 106.1677 cm^3
• 极化性: 41.22408 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.1
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7