4-[2-(2,3-dihydro-1H-inden-1-yl)acetamido]-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 436789
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: C(=O)(N1CCC(NC(=O)CC2c3c(CC2)cccc3)CC1)Nc1ccccc1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NC1CCN(CC1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C23H27N3O2/c27-22(16-18-11-10-17-6-4-5-9-21(17)18)24-20-12-14-26(15-13-20)23(28)25-19-7-2-1-3-8-19/h1-9,18,20H,10-16H2,(H,24,27)(H,25,28)
• InChIKey: DVORCGAHQDNLCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,3-dihydro-1H-inden-1-yl)acetamido]-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-[2-(2,3-dihydro-1H-inden-1-yl)acetamido]-N-phenylpiperidine-1-carboxamide
• 别名: 4-[(2,3-dihydro-1H-inden-1-ylacetyl)amino]-N-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.421778
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.97041
• LogD (pH = 7.4): 2.9704099
• Log P: 2.9704103
• 摩尔折射率: 111.3272 cm^3
• 极化性: 42.18398 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.37
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4