2-cyclopentyl-1-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 380355
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: n1(c(nnc1C1CCN(C(=O)CC2CCCC2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)CC1CCCC1)C
• InChI: InChI=1S/C20H33N5O/c1-23(2)14-18-21-22-20(25(18)17-7-8-17)16-9-11-24(12-10-16)19(26)13-15-5-3-4-6-15/h15-17H,3-14H2,1-2H3
• InChIKey: DTZDSSCKUDZYSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-(4-{4-cyclopropyl-5-[(dimethylamino)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)ethanone
• 别名: ({5-[1-(cyclopentylacetyl)piperidin-4-yl]-4-cyclopropyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2626549
• LogD (pH = 7.4): 1.2420425
• Log P: 1.2922479
• 摩尔折射率: 104.8211 cm^3
• 极化性: 39.877563 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.21
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6