3-{2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-4-(propan-2-yl)piperazin-2-one

• ChemBase编号: 350037
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: C1(CC(=O)N2CCC(c3n(ccn3)CC)CC2)N(C(C)C)CCNC1=O
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)CC1C(=O)NCCN1C(C)C
• InChI: InChI=1S/C19H31N5O2/c1-4-22-11-7-20-18(22)15-5-9-23(10-6-15)17(25)13-16-19(26)21-8-12-24(16)14(2)3/h7,11,14-16H,4-6,8-10,12-13H2,1-3H3,(H,21,26)
• InChIKey: MFVOEQRYPQVNSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-4-(propan-2-yl)piperazin-2-one
• IUPAC传统名: 3-{2-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-4-isopropylpiperazin-2-one
• 别名: 3-{2-[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-4-isopropyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.131203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.055522
• LogD (pH = 7.4): -0.05950232
• Log P: 0.10888702
• 摩尔折射率: 100.9719 cm^3
• 极化性: 39.02467 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.84
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5