methyl[(3-{[1-(quinoline-8-sulfonyl)piperidin-4-yl]oxy}phenyl)methyl](thiophen-3-ylmethyl)amine

• ChemBase编号: 412038
• 分子式: C27H29N3O3S2
• 平均质量: 507.66746
• 单一同位素质量: 507.1650338
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)N1CCC(Oc2cc(CN(Cc3cscc3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC1CCN(CC1)S(=O)(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C27H29N3O3S2/c1-29(19-22-12-16-34-20-22)18-21-5-2-8-25(17-21)33-24-10-14-30(15-11-24)35(31,32)26-9-3-6-23-7-4-13-28-27(23)26/h2-9,12-13,16-17,20,24H,10-11,14-15,18-19H2,1H3
• InChIKey: MUTXZKNXGJFLSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-{[1-(quinoline-8-sulfonyl)piperidin-4-yl]oxy}phenyl)methyl](thiophen-3-ylmethyl)amine
• IUPAC传统名: methyl[(3-{[1-(quinoline-8-sulfonyl)piperidin-4-yl]oxy}phenyl)methyl](thiophen-3-ylmethyl)amine
• 别名: N-methyl-1-(3-{[1-(8-quinolinylsulfonyl)-4-piperidinyl]oxy}phenyl)-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7074047
• LogD (pH = 7.4): 3.4801722
• Log P: 4.2828064
• 摩尔折射率: 140.1759 cm^3
• 极化性: 56.261673 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: 4.12
• LOG S: -4.62
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7