2-ethyl-1-{4-[4-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}butan-1-one

• ChemBase编号: 730934
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: c1(cn(nc1)C)CN(Cc1ccc(OC2CCN(C(=O)C(CC)CC)CC2)cc1)C
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)Oc1ccc(cc1)CN(Cc1cnn(c1)C)C)CC
• InChI: InChI=1S/C24H36N4O2/c1-5-21(6-2)24(29)28-13-11-23(12-14-28)30-22-9-7-19(8-10-22)16-26(3)17-20-15-25-27(4)18-20/h7-10,15,18,21,23H,5-6,11-14,16-17H2,1-4H3
• InChIKey: RTDVZYXRTXKWBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-{4-[4-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}butan-1-one
• IUPAC传统名: 2-ethyl-1-{4-[4-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}butan-1-one
• 别名: (4-{[1-(2-ethylbutanoyl)-4-piperidinyl]oxy}benzyl)methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0154502
• LogD (pH = 7.4): 2.7470086
• Log P: 3.2956643
• 摩尔折射率: 132.7056 cm^3
• 极化性: 46.95049 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.15
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7