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

• ChemBase编号: 424803
• 分子式: C34H38N4O4
• 平均质量: 566.68992
• 单一同位素质量: 566.28930572
• SMILES: c1(C(=O)N2CCC(Oc3cc(CN4CCN(Cc5cnccc5)CC4)ccc3)CC2)oc(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C34H38N4O4/c1-40-29-9-7-28(8-10-29)32-11-12-33(42-32)34(39)38-16-13-30(14-17-38)41-31-6-2-4-26(22-31)24-36-18-20-37(21-19-36)25-27-5-3-15-35-23-27/h2-12,15,22-23,30H,13-14,16-21,24-25H2,1H3
• InChIKey: RHQIJRLPJDOWLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-({1-[5-(4-methoxyphenyl)furan-2-carbonyl]piperidin-4-yl}oxy)phenyl]methyl}-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-{[3-({1-[5-(4-methoxyphenyl)furan-2-carbonyl]piperidin-4-yl}oxy)phenyl]methyl}-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-[3-({1-[5-(4-methoxyphenyl)-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): 1.3945832
• LogD (pH = 7.4): 3.131436
• Log P: 3.6885684
• 摩尔折射率: 163.8303 cm^3
• 极化性: 64.32649 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: 4.32
• LOG S: -4.4
• 极化表面积: 71.28 Å^2
• 可自由旋转的化学键: 8