3-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]piperidin-4-yl}-1-(4-ethylpiperazin-1-yl)propan-1-one

• ChemBase编号: 729516
• 分子式: C22H39N5O
• 平均质量: 389.57796
• 单一同位素质量: 389.31546089
• SMILES: n1(nc(cc1C)C)CC(N1CCC(CCC(=O)N2CCN(CC2)CC)CC1)C
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C22H39N5O/c1-5-24-12-14-26(15-13-24)22(28)7-6-21-8-10-25(11-9-21)20(4)17-27-19(3)16-18(2)23-27/h16,20-21H,5-15,17H2,1-4H3
• InChIKey: YMQGBTCJOKZBEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]piperidin-4-yl}-1-(4-ethylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]piperidin-4-yl}-1-(4-ethylpiperazin-1-yl)propan-1-one
• 别名: 1-(3-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-4-piperidinyl}propanoyl)-4-ethylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4289525
• LogD (pH = 7.4): -0.4265725
• Log P: 1.7178748
• 摩尔折射率: 127.1128 cm^3
• 极化性: 44.69147 Å^3
• 极化表面积: 44.61 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: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -1.89
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6