1-(4-ethylpiperazin-1-yl)-3-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}propan-1-one

• ChemBase编号: 429260
• 分子式: C22H39N5O
• 平均质量: 389.57796
• 单一同位素质量: 389.31546089
• SMILES: c1(c(nn(c1)CCC)C)CN1CCC(CCC(=O)N2CCN(CC2)CC)CC1
• Canonical SMILES: CCCn1cc(c(n1)C)CN1CCC(CC1)CCC(=O)N1CCN(CC1)CC
• InChI: InChI=1S/C22H39N5O/c1-4-10-27-18-21(19(3)23-27)17-25-11-8-20(9-12-25)6-7-22(28)26-15-13-24(5-2)14-16-26/h18,20H,4-17H2,1-3H3
• InChIKey: JNBWPXUQERQITA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}propan-1-one
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-{1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-4-yl}propan-1-one
• 别名: 1-ethyl-4-(3-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}propanoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9339678
• LogD (pH = 7.4): 0.33772144
• Log P: 1.903821
• 摩尔折射率: 127.3405 cm^3
• 极化性: 44.766838 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.54
• LOG S: -1.96
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5