3-(1-methylcyclopropyl)-1-[3-(phenylamino)piperidin-1-yl]propan-1-one

• ChemBase编号: 398311
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: N1(C(=O)CCC2(CC2)C)CC(Nc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccccc1)CCC1(C)CC1
• InChI: InChI=1S/C18H26N2O/c1-18(11-12-18)10-9-17(21)20-13-5-8-16(14-20)19-15-6-3-2-4-7-15/h2-4,6-7,16,19H,5,8-14H2,1H3
• InChIKey: IMWYVMIHNISRFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylcyclopropyl)-1-[3-(phenylamino)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(1-methylcyclopropyl)-1-[3-(phenylamino)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(1-methylcyclopropyl)propanoyl]-N-phenyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.834823
• LogD (pH = 7.4): 2.8696778
• Log P: 2.8701408
• 摩尔折射率: 86.8037 cm^3
• 极化性: 33.32649 Å^3
• 极化表面积: 32.34 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: 1
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.24
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5