1-(3,4-dimethoxybenzoyl)-N-[4-(propan-2-yl)phenyl]piperidin-3-amine

• ChemBase编号: 325234
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(C(=O)c2cc(c(cc2)OC)OC)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: COc1ccc(cc1OC)C(=O)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H30N2O3/c1-16(2)17-7-10-19(11-8-17)24-20-6-5-13-25(15-20)23(26)18-9-12-21(27-3)22(14-18)28-4/h7-12,14,16,20,24H,5-6,13,15H2,1-4H3
• InChIKey: SHAIKGAYXMSDCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethoxybenzoyl)-N-[4-(propan-2-yl)phenyl]piperidin-3-amine
• IUPAC传统名: 1-(3,4-dimethoxybenzoyl)-N-(4-isopropylphenyl)piperidin-3-amine
• 别名: 1-(3,4-dimethoxybenzoyl)-N-(4-isopropylphenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8404834
• LogD (pH = 7.4): 3.9395463
• Log P: 3.9409685
• 摩尔折射率: 113.541 cm^3
• 极化性: 42.854877 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 4.33
• LOG S: -5.27
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3