1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-2-methyl-2-phenylpropan-1-one

• ChemBase编号: 783105
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: C(=O)(N1CC(N(Cc2ccncc2)CC)CCC1)C(c1ccccc1)(C)C
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)C(c1ccccc1)(C)C)Cc1ccncc1
• InChI: InChI=1S/C23H31N3O/c1-4-25(17-19-12-14-24-15-13-19)21-11-8-16-26(18-21)22(27)23(2,3)20-9-6-5-7-10-20/h5-7,9-10,12-15,21H,4,8,11,16-18H2,1-3H3
• InChIKey: AGFDABFFRKWZKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-2-methyl-2-phenylpropan-1-one
• IUPAC传统名: 1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-2-methyl-2-phenylpropan-1-one
• 别名: N-ethyl-1-(2-methyl-2-phenylpropanoyl)-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8105039
• LogD (pH = 7.4): 2.5601451
• Log P: 3.698222
• 摩尔折射率: 110.4913 cm^3
• 极化性: 43.15137 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.43
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6