N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 607407
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(C2Cc3c(C2)cccc3)CC(N(C(=O)CCn2ncnc2)C)CCC1
• Canonical SMILES: O=C(N(C1CCCN(C1)C1Cc2c(C1)cccc2)C)CCn1cncn1
• InChI: InChI=1S/C20H27N5O/c1-23(20(26)8-10-25-15-21-14-22-25)18-7-4-9-24(13-18)19-11-16-5-2-3-6-17(16)12-19/h2-3,5-6,14-15,18-19H,4,7-13H2,1H3
• InChIKey: NIRXXIODSHKSQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5055187
• LogD (pH = 7.4): 0.11300159
• Log P: 1.6669908
• 摩尔折射率: 114.1128 cm^3
• 极化性: 39.067482 Å^3
• 极化表面积: 54.26 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: 2.43
• LOG S: -2.27
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5