1-[(3-{[1-(furan-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 679007
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: C(=O)(N1CCC(Oc2cc(CN3CCN(Cc4cnccc4)CC3)ccc2)CC1)c1occc1
• Canonical SMILES: O=C(c1ccco1)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C27H32N4O3/c32-27(26-7-3-17-33-26)31-11-8-24(9-12-31)34-25-6-1-4-22(18-25)20-29-13-15-30(16-14-29)21-23-5-2-10-28-19-23/h1-7,10,17-19,24H,8-9,11-16,20-21H2
• InChIKey: SOBUOSUDMMUKLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-{[1-(furan-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-[(3-{[1-(furan-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-(3-{[1-(2-furoyl)-4-piperidinyl]oxy}benzyl)-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.014971986
• LogD (pH = 7.4): 1.7218808
• Log P: 2.2790132
• 摩尔折射率: 132.3534 cm^3
• 极化性: 50.84399 Å^3
• 极化表面积: 62.05 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: 6
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.52
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 7