3-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 359805
• 分子式: C27H39N3O2
• 平均质量: 437.61746
• 单一同位素质量: 437.3042275
• SMILES: c1(oc(cc1)C)C(CCN1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1)C
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCC(CC1)CCC(=O)N1CCN(CC1)c1ccccc1)C
• InChI: InChI=1S/C27H39N3O2/c1-22(26-10-8-23(2)32-26)12-15-28-16-13-24(14-17-28)9-11-27(31)30-20-18-29(19-21-30)25-6-4-3-5-7-25/h3-8,10,22,24H,9,11-21H2,1-2H3
• InChIKey: UBXDJDPVNQSVQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: 1-(3-{1-[3-(5-methyl-2-furyl)butyl]-4-piperidinyl}propanoyl)-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8266166
• LogD (pH = 7.4): 2.1547356
• Log P: 4.201676
• 摩尔折射率: 131.8451 cm^3
• 极化性: 50.364998 Å^3
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.88
• LOG S: -5.63
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 8