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

• ChemBase编号: 637591
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(C(=O)C)CCC(N(C2CN(CCc3ccccc3)CCC2)C)CC1
• Canonical SMILES: CN(C1CCCN(C1)CCc1ccccc1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H33N3O/c1-18(25)24-15-11-20(12-16-24)22(2)21-9-6-13-23(17-21)14-10-19-7-4-3-5-8-19/h3-5,7-8,20-21H,6,9-17H2,1-2H3
• InChIKey: BMGNUPJFKYMQHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{methyl[1-(2-phenylethyl)piperidin-3-yl]amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{methyl[1-(2-phenylethyl)piperidin-3-yl]amino}piperidin-1-yl)ethanone
• 别名: N-(1-acetyl-4-piperidinyl)-N-methyl-1-(2-phenylethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1394174
• LogD (pH = 7.4): -0.785466
• 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: 1.75
• LOG S: -0.86
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5