3-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one

• ChemBase编号: 324545
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: c1(C(=O)N2CCC(CCC(=O)N3CCN(CC3)CC)CC2)c(cc([nH]1)C)C
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C21H34N4O2/c1-4-23-11-13-24(14-12-23)19(26)6-5-18-7-9-25(10-8-18)21(27)20-16(2)15-17(3)22-20/h15,18,22H,4-14H2,1-3H3
• InChIKey: WLIZCJYXVYZMLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.078091
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2927734
• LogD (pH = 7.4): 1.2672689
• Log P: 1.534724
• 摩尔折射率: 109.7293 cm^3
• 极化性: 41.461964 Å^3
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.73
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 4