2-ethyl-1-[3-(3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}phenoxymethyl)piperidin-1-yl]butan-1-one

• ChemBase编号: 494106
• 分子式: C26H43N3O2
• 平均质量: 429.63852
• 单一同位素质量: 429.33552763
• SMILES: N1(C(=O)C(CC)CC)CC(COc2cc(CN(C3CCN(CC3)C)C)ccc2)CCC1
• Canonical SMILES: CCC(C(=O)N1CCCC(C1)COc1cccc(c1)CN(C1CCN(CC1)C)C)CC
• InChI: InChI=1S/C26H43N3O2/c1-5-23(6-2)26(30)29-14-8-10-22(19-29)20-31-25-11-7-9-21(17-25)18-28(4)24-12-15-27(3)16-13-24/h7,9,11,17,22-24H,5-6,8,10,12-16,18-20H2,1-4H3
• InChIKey: CYLJGSKDLIMKPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-[3-(3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}phenoxymethyl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 2-ethyl-1-[3-(3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}phenoxymethyl)piperidin-1-yl]butan-1-one
• 别名: N-(3-{[1-(2-ethylbutanoyl)-3-piperidinyl]methoxy}benzyl)-N,1-dimethyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3320663
• LogD (pH = 7.4): 1.166547
• Log P: 3.6722949
• 摩尔折射率: 129.3599 cm^3
• 极化性: 50.653763 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -2.69
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7