3-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]-N,N-dimethylaniline

• ChemBase编号: 384076
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C23H28N2O4/c1-24(2)19-9-5-7-17(13-19)23(27)25-12-6-8-18(15-25)22(26)16-10-11-20(28-3)21(14-16)29-4/h5,7,9-11,13-14,18H,6,8,12,15H2,1-4H3
• InChIKey: CVTHIOGYEYVDGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]-N,N-dimethylaniline
• IUPAC传统名: 3-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]-N,N-dimethylaniline
• 别名: (3,4-dimethoxyphenyl){1-[3-(dimethylamino)benzoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.43586
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0398984
• LogD (pH = 7.4): 3.0471041
• Log P: 3.0471966
• 摩尔折射率: 114.3298 cm^3
• 极化性: 42.987946 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.21
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3