2-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-3,4-dimethoxypyridine

• ChemBase编号: 399457
• 分子式: C22H28N2O5
• 平均质量: 400.46812
• 单一同位素质量: 400.19982201
• SMILES: c1(c(c(ccn1)OC)OC)CN1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1nccc(c1OC)OC
• InChI: InChI=1S/C22H28N2O5/c1-26-18-8-7-15(12-20(18)28-3)21(25)16-6-5-11-24(13-16)14-17-22(29-4)19(27-2)9-10-23-17/h7-10,12,16H,5-6,11,13-14H2,1-4H3
• InChIKey: UFFLXCNQBKFYGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-3,4-dimethoxypyridine
• IUPAC传统名: 2-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-3,4-dimethoxypyridine
• 别名: (3,4-dimethoxyphenyl){1-[(3,4-dimethoxypyridin-2-yl)methyl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 16.539598
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.34383
• LogD (pH = 7.4): 2.1032932
• Log P: 2.131014
• 摩尔折射率: 109.8194 cm^3
• 极化性: 42.844433 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.6
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 8