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

• ChemBase编号: 738068
• 分子式: C23H34F3N3O
• 平均质量: 425.5307696
• 单一同位素质量: 425.26539738
• SMILES: C(c1cc(CCN2CC(CN(C3CCN(C(=O)C)CC3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CN(C1CCN(CC1)C(=O)C)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H34F3N3O/c1-18(30)29-13-9-22(10-14-29)27(2)16-20-6-4-11-28(17-20)12-8-19-5-3-7-21(15-19)23(24,25)26/h3,5,7,15,20,22H,4,6,8-14,16-17H2,1-2H3
• InChIKey: QQCKLQOZYIBQOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.795256
• LogD (pH = 7.4): -0.55555516
• Log P: 2.8638163
• 摩尔折射率: 115.222 cm^3
• 极化性: 43.474735 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.94
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6