4-[(dipropylamino)methyl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]benzamide

• ChemBase编号: 789183
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: C(=O)(c1ccc(CN(CCC)CCC)cc1)NCCN1CCC(CC1)O
• Canonical SMILES: CCCN(Cc1ccc(cc1)C(=O)NCCN1CCC(CC1)O)CCC
• InChI: InChI=1S/C21H35N3O2/c1-3-12-24(13-4-2)17-18-5-7-19(8-6-18)21(26)22-11-16-23-14-9-20(25)10-15-23/h5-8,20,25H,3-4,9-17H2,1-2H3,(H,22,26)
• InChIKey: ALGFUEOYKGCOKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dipropylamino)methyl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]benzamide
• IUPAC传统名: 4-[(dipropylamino)methyl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]benzamide
• 别名: 4-[(dipropylamino)methyl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.72878
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5184143
• LogD (pH = 7.4): -0.6727683
• Log P: 2.0843236
• 摩尔折射率: 108.8644 cm^3
• 极化性: 41.885754 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.83
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 10