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

• ChemBase编号: 678165
• 分子式: C27H33FN2O2
• 平均质量: 436.5615232
• 单一同位素质量: 436.25260653
• SMILES: N(C(=O)c1ccc(cc1)F)(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H33FN2O2/c28-24-9-7-21(8-10-24)27(31)30(19-26-6-3-15-32-26)18-20-11-13-29(14-12-20)25-16-22-4-1-2-5-23(22)17-25/h1-2,4-5,7-10,20,25-26H,3,6,11-19H2
• InChIKey: HHNJDVWRBUXMLS-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}-4-fluoro-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-4-fluoro-N-(oxolan-2-ylmethyl)benzamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-4-fluoro-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0415502
• LogD (pH = 7.4): 2.3076358
• Log P: 4.432726
• 摩尔折射率: 126.0174 cm^3
• 极化性: 48.060898 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.1
• LOG S: -5.3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6