2-cyclopentyl-1-[3-(4-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 644575
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: N1(C(=O)CC2CCCC2)CC(COc2ccc(CN(Cc3nocc3)C)cc2)CCC1
• Canonical SMILES: CN(Cc1nocc1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)CC1CCCC1
• InChI: InChI=1S/C25H35N3O3/c1-27(18-23-12-14-31-26-23)16-21-8-10-24(11-9-21)30-19-22-7-4-13-28(17-22)25(29)15-20-5-2-3-6-20/h8-12,14,20,22H,2-7,13,15-19H2,1H3
• InChIKey: VJVVPVXFEHAXMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-[3-(4-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-[3-(4-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}phenoxymethyl)piperidin-1-yl]ethanone
• 别名: (4-{[1-(cyclopentylacetyl)-3-piperidinyl]methoxy}benzyl)(3-isoxazolylmethyl)methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3151083
• LogD (pH = 7.4): 3.4616344
• Log P: 3.5408547
• 摩尔折射率: 122.2141 cm^3
• 极化性: 47.31675 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.84
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 9