4-[(1-phenoxypropan-2-yl)amino]-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 528799
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(N1CCC(NC(COc2ccccc2)C)CC1)Nc1ccccc1
• Canonical SMILES: CC(NC1CCN(CC1)C(=O)Nc1ccccc1)COc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-17(16-26-20-10-6-3-7-11-20)22-19-12-14-24(15-13-19)21(25)23-18-8-4-2-5-9-18/h2-11,17,19,22H,12-16H2,1H3,(H,23,25)
• InChIKey: JGCVYCCCIKXDGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-phenoxypropan-2-yl)amino]-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-[(1-phenoxypropan-2-yl)amino]-N-phenylpiperidine-1-carboxamide
• 别名: 4-[(1-methyl-2-phenoxyethyl)amino]-N-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• 摩尔折射率: 104.5185 cm^3
• 极化性: 40.309776 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.424284
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.16823882
• LogD (pH = 7.4): 0.7674379
• Log P: 3.0291457

Provided by Chembridge

• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.83