3-[1-(3-methylfuran-2-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 599670
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: C(=O)(c1c(cco1)C)N1CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)c1occc1C
• InChI: InChI=1S/C23H30N4O3/c1-18-9-16-30-22(18)23(29)27-11-4-5-19(17-27)7-8-21(28)26-14-12-25(13-15-26)20-6-2-3-10-24-20/h2-3,6,9-10,16,19H,4-5,7-8,11-15,17H2,1H3
• InChIKey: RKZPGPILDKXCEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-methylfuran-2-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[1-(3-methylfuran-2-carbonyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[1-(3-methyl-2-furoyl)-3-piperidinyl]propanoyl}-4-(2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5175368
• LogD (pH = 7.4): 2.342639
• Log P: 2.3845751
• 摩尔折射率: 116.1637 cm^3
• 极化性: 43.501934 Å^3
• 极化表面积: 69.89 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: 0
• Log P: 0.48
• LOG S: -4.26
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 5