3-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-4-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one

• ChemBase编号: 343934
• 分子式: C22H37N5O
• 平均质量: 387.56208
• 单一同位素质量: 387.29981083
• SMILES: N1(C(=O)CCC2CCN(Cc3cnc(N(C)C)cc3)CC2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C22H37N5O/c1-4-25-13-15-27(16-14-25)22(28)8-6-19-9-11-26(12-10-19)18-20-5-7-21(23-17-20)24(2)3/h5,7,17,19H,4,6,8-16,18H2,1-3H3
• InChIKey: HUZIHYJIXZJFMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-4-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-4-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one
• 别名: 5-({4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}methyl)-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9356117
• LogD (pH = 7.4): 0.34052017
• Log P: 1.9500893
• 摩尔折射率: 117.1582 cm^3
• 极化性: 44.679943 Å^3
• 极化表面积: 42.92 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: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.59
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 7