1-cyclopentyl-4-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazin-2-one

• ChemBase编号: 353965
• 分子式: C21H25N5O4
• 平均质量: 411.4543
• 单一同位素质量: 411.19065431
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)N1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)C(=O)c1nnn(c1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H25N5O4/c27-20-13-24(9-10-26(20)15-5-1-2-6-15)21(28)17-12-25(23-22-17)11-16-14-29-18-7-3-4-8-19(18)30-16/h3-4,7-8,12,15-16H,1-2,5-6,9-11,13-14H2
• InChIKey: PHDFCVONWDHNHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,2,3-triazole-4-carbonyl]piperazin-2-one
• 别名: 1-cyclopentyl-4-{[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.415527
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3802629
• LogD (pH = 7.4): 1.380263
• Log P: 1.380263
• 摩尔折射率: 118.6792 cm^3
• 极化性: 41.17815 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.18
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 4