1-(4-{3-[benzyl(methyl)amino]piperidin-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 484217
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(CC(N(Cc2ccccc2)C)CCC1)C1CCN(C(=O)C)CC1
• Canonical SMILES: CN(C1CCCN(C1)C1CCN(CC1)C(=O)C)Cc1ccccc1
• InChI: InChI=1S/C20H31N3O/c1-17(24)22-13-10-19(11-14-22)23-12-6-9-20(16-23)21(2)15-18-7-4-3-5-8-18/h3-5,7-8,19-20H,6,9-16H2,1-2H3
• InChIKey: KLQREMJKXZBERW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[benzyl(methyl)amino]piperidin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{3-[benzyl(methyl)amino]piperidin-1-yl}piperidin-1-yl)ethanone
• 别名: 1'-acetyl-N-benzyl-N-methyl-1,4'-bipiperidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.289337
• LogD (pH = 7.4): -0.700285
• Log P: 1.6525521
• 摩尔折射率: 99.5533 cm^3
• 极化性: 38.93034 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 1.43
• LOG S: -0.41
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4