1-benzoyl-N-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]piperidin-4-amine

• ChemBase编号: 419105
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: C(=O)(N1CCC(CC1)N(CCN1C(C)CCCC1)C)c1ccccc1
• Canonical SMILES: CN(C1CCN(CC1)C(=O)c1ccccc1)CCN1CCCCC1C
• InChI: InChI=1S/C21H33N3O/c1-18-8-6-7-13-23(18)17-16-22(2)20-11-14-24(15-12-20)21(25)19-9-4-3-5-10-19/h3-5,9-10,18,20H,6-8,11-17H2,1-2H3
• InChIKey: GJOLMOVSBBBFBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzoyl-N-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-benzoyl-N-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]piperidin-4-amine
• 别名: 1-benzoyl-N-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4210569
• LogD (pH = 7.4): 0.09870783
• Log P: 2.58363
• 摩尔折射率: 104.9608 cm^3
• 极化性: 40.554718 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.99
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5