1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine

• ChemBase编号: 452341
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)C2Cc3c(OC2)cccc3)CC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C22H28N4O2/c27-22(18-14-17-6-3-4-7-19(17)28-15-18)25-12-9-16(10-13-25)21-24-23-20-8-2-1-5-11-26(20)21/h3-4,6-7,16,18H,1-2,5,8-15H2
• InChIKey: CUEIAQIDNBWZBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-[1-(3,4-dihydro-2H-chromen-3-ylcarbonyl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0953164
• LogD (pH = 7.4): 2.0958133
• Log P: 2.0958195
• 摩尔折射率: 108.9759 cm^3
• 极化性: 41.18126 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.22
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 2