1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 646194
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)CCn2ncnc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)CCn1ncnc1
• InChI: InChI=1S/C23H24N4O2/c28-21(10-12-27-15-24-14-25-27)26-11-2-4-18(13-26)23(29)20-9-8-17-7-6-16-3-1-5-19(20)22(16)17/h1,3,5,8-9,14-15,18H,2,4,6-7,10-13H2
• InChIKey: WZCCFFNRVZAIKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 1,2-dihydro-5-acenaphthylenyl{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.310713
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6055996
• LogD (pH = 7.4): 2.6058395
• Log P: 2.6058426
• 摩尔折射率: 123.3105 cm^3
• 极化性: 43.256557 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.47
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5