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

• ChemBase编号: 835146
• 分子式: C33H33N3O3S
• 平均质量: 551.69842
• 单一同位素质量: 551.22426293
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1)c1cc2c(cc1)cccc2
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OC1CCN(CC1)S(=O)(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C33H33N3O3S/c1-35(24-26-10-15-33-29(21-26)7-4-18-34-33)23-25-8-12-30(13-9-25)39-31-16-19-36(20-17-31)40(37,38)32-14-11-27-5-2-3-6-28(27)22-32/h2-15,18,21-22,31H,16-17,19-20,23-24H2,1H3
• InChIKey: VXADKYVFEIBSGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-{[1-(naphthalene-2-sulfonyl)piperidin-4-yl]oxy}phenyl)methyl](quinolin-6-ylmethyl)amine
• IUPAC传统名: methyl[(4-{[1-(naphthalene-2-sulfonyl)piperidin-4-yl]oxy}phenyl)methyl](quinolin-6-ylmethyl)amine
• 别名: N-methyl-1-(4-{[1-(2-naphthylsulfonyl)-4-piperidinyl]oxy}phenyl)-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): 2.500113
• LogD (pH = 7.4): 4.2351418
• Log P: 5.4918413
• 摩尔折射率: 159.5203 cm^3
• 极化性: 65.19653 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: 5.54
• LOG S: -5.97
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7