1-(4-methoxy-3-methylbenzoyl)-N-phenylpiperidin-3-amine

• ChemBase编号: 380531
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N1(C(=O)c2cc(c(cc2)OC)C)CC(Nc2ccccc2)CCC1
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C20H24N2O2/c1-15-13-16(10-11-19(15)24-2)20(23)22-12-6-9-18(14-22)21-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,18,21H,6,9,12,14H2,1-2H3
• InChIKey: TWFCWICRVQKHKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxy-3-methylbenzoyl)-N-phenylpiperidin-3-amine
• IUPAC传统名: 1-(4-methoxy-3-methylbenzoyl)-N-phenylpiperidin-3-amine
• 别名: 1-(4-methoxy-3-methylbenzoyl)-N-phenyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3178797
• LogD (pH = 7.4): 3.3663967
• Log P: 3.3670518
• 摩尔折射率: 97.9282 cm^3
• 极化性: 36.658607 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 3.72
• LOG S: -4.7
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3