1-(4-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 346612
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(CC(N(CCc2ccccc2)C)CCC1)C1CCN(C(=O)C)CC1
• Canonical SMILES: CN(C1CCCN(C1)C1CCN(CC1)C(=O)C)CCc1ccccc1
• InChI: InChI=1S/C21H33N3O/c1-18(25)23-15-11-20(12-16-23)24-13-6-9-21(17-24)22(2)14-10-19-7-4-3-5-8-19/h3-5,7-8,20-21H,6,9-17H2,1-2H3
• InChIKey: ZPWVZLJTBJUCCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{3-[methyl(2-phenylethyl)amino]piperidin-1-yl}piperidin-1-yl)ethanone
• 别名: 1'-acetyl-N-methyl-N-(2-phenylethyl)-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): -2.061092
• LogD (pH = 7.4): -0.538214
• Log P: 1.9412134
• 摩尔折射率: 104.3083 cm^3
• 极化性: 40.699413 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: 1.66
• LOG S: -1.13
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5