methyl[(3-{[1-(quinoline-8-sulfonyl)piperidin-4-yl]oxy}phenyl)methyl](thiophen-2-ylmethyl)amine

• ChemBase编号: 766247
• 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(Cc3sccc3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)OC1CCN(CC1)S(=O)(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C27H29N3O3S2/c1-29(20-25-10-5-17-34-25)19-21-6-2-9-24(18-21)33-23-12-15-30(16-13-23)35(31,32)26-11-3-7-22-8-4-14-28-27(22)26/h2-11,14,17-18,23H,12-13,15-16,19-20H2,1H3
• InChIKey: OSQKGZJTLPIYTG-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-2-ylmethyl)amine
• IUPAC传统名: methyl[(3-{[1-(quinoline-8-sulfonyl)piperidin-4-yl]oxy}phenyl)methyl](thiophen-2-ylmethyl)amine
• 别名: N-methyl-1-(3-{[1-(8-quinolinylsulfonyl)-4-piperidinyl]oxy}phenyl)-N-(2-thienylmethyl)methanamine

理论计算性质

Provided by Chembridge

• Log P: 4.12
• LOG S: -4.63
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0

JChem

• 摩尔折射率: 139.96 cm^3
• 极化性: 56.264347 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6510397
• LogD (pH = 7.4): 3.4191043
• Log P: 4.415246