1-{[3-({1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}oxy)phenyl]methyl}-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 847985
• 分子式: C29H36N4O4
• 平均质量: 504.62054
• 单一同位素质量: 504.27365565
• SMILES: c1(C(=O)N2CCC(Oc3cc(CN4CCN(Cc5cnccc5)CC4)ccc3)CC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C29H36N4O4/c1-35-22-27-7-8-28(37-27)29(34)33-12-9-25(10-13-33)36-26-6-2-4-23(18-26)20-31-14-16-32(17-15-31)21-24-5-3-11-30-19-24/h2-8,11,18-19,25H,9-10,12-17,20-22H2,1H3
• InChIKey: DTGQGZDWLVJFMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-({1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}oxy)phenyl]methyl}-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-{[3-({1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}oxy)phenyl]methyl}-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-[3-({1-[5-(methoxymethyl)-2-furoyl]-4-piperidinyl}oxy)benzyl]-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.21919413
• LogD (pH = 7.4): 1.5176587
• Log P: 2.074791
• 摩尔折射率: 143.798 cm^3
• 极化性: 55.21628 Å^3
• 极化表面积: 71.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.63
• 极化表面积: 71.28 Å^2
• 可自由旋转的化学键: 8