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

• ChemBase编号: 624613
• 分子式: C25H35N5O2
• 平均质量: 437.5777
• 单一同位素质量: 437.27907539
• SMILES: n1cnn(c1)CCC(=O)N(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2)CCn1cncn1
• InChI: InChI=1S/C25H35N5O2/c31-25(9-12-30-19-26-18-27-30)29(17-24-6-3-13-32-24)16-20-7-10-28(11-8-20)23-14-21-4-1-2-5-22(21)15-23/h1-2,4-5,18-20,23-24H,3,6-17H2
• InChIKey: UUWFCNSFLLKWGK-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)-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3026412
• LogD (pH = 7.4): -0.036315754
• Log P: 2.0887775
• 摩尔折射率: 137.4063 cm^3
• 极化性: 48.24088 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.34
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8