N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase编号: 614811
• 分子式: C24H33N5O2
• 平均质量: 423.55112
• 单一同位素质量: 423.26342532
• SMILES: C(=O)(Cn1ncnc1)N(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2)Cn1cncn1
• InChI: InChI=1S/C24H33N5O2/c30-24(16-29-18-25-17-26-29)28(15-23-6-3-11-31-23)14-19-7-9-27(10-8-19)22-12-20-4-1-2-5-21(20)13-22/h1-2,4-5,17-19,22-23H,3,6-16H2
• InChIKey: RKRWEZYXAYSXEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(1,2,4-triazol-1-yl)acetamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-(1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5396154
• LogD (pH = 7.4): -0.273328
• Log P: 1.8517649
• 摩尔折射率: 132.7069 cm^3
• 极化性: 46.400158 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.9
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7