1-{2-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]piperidin-1-yl}-2-phenylethan-1-one

• ChemBase编号: 552552
• 分子式: C33H37N3O2
• 平均质量: 507.66578
• 单一同位素质量: 507.28857744
• SMILES: C(=O)(N1C(CCOc2cc(CN(Cc3c4ncccc4ccc3)C)ccc2)CCCC1)Cc1ccccc1
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCC1CCCCN1C(=O)Cc1ccccc1
• InChI: InChI=1S/C33H37N3O2/c1-35(25-29-14-8-13-28-15-9-19-34-33(28)29)24-27-12-7-17-31(22-27)38-21-18-30-16-5-6-20-36(30)32(37)23-26-10-3-2-4-11-26/h2-4,7-15,17,19,22,30H,5-6,16,18,20-21,23-25H2,1H3
• InChIKey: YAIHBDBLJCKCOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]piperidin-1-yl}-2-phenylethan-1-one
• IUPAC传统名: 1-{2-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]piperidin-1-yl}-2-phenylethanone
• 别名: N-methyl-1-(3-{2-[1-(phenylacetyl)-2-piperidinyl]ethoxy}phenyl)-N-(8-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6975257
• LogD (pH = 7.4): 4.4167175
• Log P: 5.6890707
• 摩尔折射率: 153.2876 cm^3
• 极化性: 61.00014 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.33
• LOG S: -6.39
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 10