2-cyclopentyl-1-[3-(3-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 454402
• 分子式: C31H39N3O2
• 平均质量: 485.66026
• 单一同位素质量: 485.3042275
• SMILES: N1(C(=O)CC2CCCC2)CC(COc2cc(CN(Cc3cc4c(nccc4)cc3)C)ccc2)CCC1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1cccc(c1)OCC1CCCN(C1)C(=O)CC1CCCC1
• InChI: InChI=1S/C31H39N3O2/c1-33(21-26-13-14-30-28(17-26)11-5-15-32-30)20-25-9-4-12-29(18-25)36-23-27-10-6-16-34(22-27)31(35)19-24-7-2-3-8-24/h4-5,9,11-15,17-18,24,27H,2-3,6-8,10,16,19-23H2,1H3
• InChIKey: WONCULJFBJCTEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-[3-(3-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-[3-(3-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxymethyl)piperidin-1-yl]ethanone
• 别名: (3-{[1-(cyclopentylacetyl)-3-piperidinyl]methoxy}benzyl)methyl(6-quinolinylmethyl)amine

理论计算性质

JChem

• LogD (pH = 5.5): 2.332078
• LogD (pH = 7.4): 4.088075
• Log P: 5.252492
• 摩尔折射率: 145.2156 cm^3
• 极化性: 58.012505 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 4.52
• LOG S: -5.91
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 0