{[4-({1-[5-(4-methoxyphenyl)furan-2-carbonyl]piperidin-4-yl}oxy)phenyl]methyl}(methyl)(quinolin-6-ylmethyl)amine

• ChemBase编号: 437841
• 分子式: C35H35N3O4
• 平均质量: 561.6701
• 单一同位素质量: 561.26275662
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(CN(Cc3cc4c(nccc4)cc3)C)cc2)oc(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CCC(CC1)Oc1ccc(cc1)CN(Cc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C35H35N3O4/c1-37(24-26-7-14-32-28(22-26)4-3-19-36-32)23-25-5-10-30(11-6-25)41-31-17-20-38(21-18-31)35(39)34-16-15-33(42-34)27-8-12-29(40-2)13-9-27/h3-16,19,22,31H,17-18,20-21,23-24H2,1-2H3
• InChIKey: WWNLTEKZRJMBDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-({1-[5-(4-methoxyphenyl)furan-2-carbonyl]piperidin-4-yl}oxy)phenyl]methyl}(methyl)(quinolin-6-ylmethyl)amine
• IUPAC传统名: {[4-({1-[5-(4-methoxyphenyl)furan-2-carbonyl]piperidin-4-yl}oxy)phenyl]methyl}(methyl)(quinolin-6-ylmethyl)amine
• 别名: 1-[4-({1-[5-(4-methoxyphenyl)-2-furoyl]-4-piperidinyl}oxy)phenyl]-N-methyl-N-(6-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2250469
• LogD (pH = 7.4): 3.9600756
• Log P: 5.216776
• 摩尔折射率: 163.8584 cm^3
• 极化性: 65.561226 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: 4.89
• LOG S: -6.75
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 8