1-[4-(5-{1-[(2E)-4-methylpent-2-en-1-yl]pyrrolidin-2-yl}thiophene-2-carbonyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 529995
• 分子式: C21H31N3O2S
• 平均质量: 389.55474
• 单一同位素质量: 389.21369825
• SMILES: c1(sc(cc1)C1N(C/C=C/C(C)C)CCC1)C(=O)N1CCN(C(=O)C)CC1
• Canonical SMILES: CC(/C=C/CN1CCCC1c1ccc(s1)C(=O)N1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C21H31N3O2S/c1-16(2)6-4-10-23-11-5-7-18(23)19-8-9-20(27-19)21(26)24-14-12-22(13-15-24)17(3)25/h4,6,8-9,16,18H,5,7,10-15H2,1-3H3/b6-4+
• InChIKey: VKRSKIAFBJUOJY-GQCTYLIASA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-{1-[(2E)-4-methylpent-2-en-1-yl]pyrrolidin-2-yl}thiophene-2-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(5-{1-[(2E)-4-methylpent-2-en-1-yl]pyrrolidin-2-yl}thiophene-2-carbonyl)piperazin-1-yl]ethanone
• 别名: 1-acetyl-4-[(5-{1-[(2E)-4-methyl-2-penten-1-yl]-2-pyrrolidinyl}-2-thienyl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.20185651
• LogD (pH = 7.4): 1.9633259
• Log P: 2.6470068
• 摩尔折射率: 111.6648 cm^3
• 极化性: 42.333626 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.6
• LOG S: -4.26
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5