[(4-{2-[4-(benzenesulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine

• ChemBase编号: 524691
• 分子式: C30H34N4O3S
• 平均质量: 530.68096
• 单一同位素质量: 530.23516197
• SMILES: S(=O)(=O)(N1CCN(CC1)CCOc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1)c1ccccc1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OCCN1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C30H34N4O3S/c1-32(24-26-11-14-30-27(22-26)6-5-15-31-30)23-25-9-12-28(13-10-25)37-21-20-33-16-18-34(19-17-33)38(35,36)29-7-3-2-4-8-29/h2-15,22H,16-21,23-24H2,1H3
• InChIKey: WNMFIQZWUDVRJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{2-[4-(benzenesulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine
• IUPAC传统名: [(4-{2-[4-(benzenesulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine
• 别名: N-methyl-1-(4-{2-[4-(phenylsulfonyl)-1-piperazinyl]ethoxy}phenyl)-N-(6-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7678785
• LogD (pH = 7.4): 3.067761
• Log P: 4.3413224
• 摩尔折射率: 151.6882 cm^3
• 极化性: 60.998215 Å^3
• 极化表面积: 65.98 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: 4.96
• LOG S: -3.44
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 9