1-(4-methylpiperazin-1-yl)-3-{1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-yl}propan-1-one

• ChemBase编号: 858411
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)CC(CCC(=O)N2CCN(CC2)C)CCC1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)C
• InChI: InChI=1S/C23H33N3O3/c1-3-16-29-21-8-4-7-20(17-21)23(28)26-11-5-6-19(18-26)9-10-22(27)25-14-12-24(2)13-15-25/h3-4,7-8,17,19H,1,5-6,9-16,18H2,2H3
• InChIKey: XZRJYBJWQRJRIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylpiperazin-1-yl)-3-{1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-yl}propan-1-one
• IUPAC传统名: 1-(4-methylpiperazin-1-yl)-3-{1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-yl}propan-1-one
• 别名: 1-(3-{1-[3-(allyloxy)benzoyl]-3-piperidinyl}propanoyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.55157477
• LogD (pH = 7.4): 1.95376
• Log P: 2.1165805
• 摩尔折射率: 115.7024 cm^3
• 极化性: 44.336514 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.11
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7