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

• ChemBase编号: 565388
• 分子式: C27H28ClN3O3S2
• 平均质量: 542.11252
• 单一同位素质量: 541.12606145
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N1CCC(CC1)Oc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OC1CCN(CC1)S(=O)(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C27H28ClN3O3S2/c1-30(19-21-6-9-25-22(17-21)3-2-14-29-25)18-20-4-7-23(8-5-20)34-24-12-15-31(16-13-24)36(32,33)27-11-10-26(28)35-27/h2-11,14,17,24H,12-13,15-16,18-19H2,1H3
• InChIKey: NZSWZRNNFVKBDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-({1-[(5-chlorothiophen-2-yl)sulfonyl]piperidin-4-yl}oxy)phenyl]methyl}(methyl)(quinolin-6-ylmethyl)amine
• IUPAC传统名: [(4-{[1-(5-chlorothiophen-2-ylsulfonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine
• 别名: 1-[4-({1-[(5-chloro-2-thienyl)sulfonyl]-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): 2.2271147
• LogD (pH = 7.4): 3.9621437
• Log P: 5.218843
• 摩尔折射率: 143.3005 cm^3
• 极化性: 58.209805 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.81
• LOG S: -5.4
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7