(2E)-1-[4-(3-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

• ChemBase编号: 510752
• 分子式: C31H35N3O5
• 平均质量: 529.6267
• 单一同位素质量: 529.25767124
• SMILES: C(=O)(N1CCN(Cc2cc(OC3CCN(C(=O)/C=C/c4ccc(cc4)OC)CC3)ccc2)CC1)c1occc1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C31H35N3O5/c1-37-26-10-7-24(8-11-26)9-12-30(35)33-15-13-27(14-16-33)39-28-5-2-4-25(22-28)23-32-17-19-34(20-18-32)31(36)29-6-3-21-38-29/h2-12,21-22,27H,13-20,23H2,1H3/b12-9+
• InChIKey: HCCANJBRRSZHQD-FMIVXFBMSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[4-(3-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-[4-(3-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
• 别名: 1-(2-furoyl)-4-[3-({1-[(2E)-3-(4-methoxyphenyl)-2-propenoyl]-4-piperidinyl}oxy)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4006715
• LogD (pH = 7.4): 3.172707
• Log P: 3.2008674
• 摩尔折射率: 151.0483 cm^3
• 极化性: 57.461807 Å^3
• 极化表面积: 75.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.64
• LOG S: -5.06
• 极化表面积: 75.46 Å^2
• 可自由旋转的化学键: 7