1-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 705546
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N1(C(=O)CCc2cnccc2)CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(cc1OC)C(=O)C1CCCN(C1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C22H26N2O4/c1-27-19-9-8-17(13-20(19)28-2)22(26)18-6-4-12-24(15-18)21(25)10-7-16-5-3-11-23-14-16/h3,5,8-9,11,13-14,18H,4,6-7,10,12,15H2,1-2H3
• InChIKey: FGJHRHUZSGHFGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: (3,4-dimethoxyphenyl){1-[3-(3-pyridinyl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.440315
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0543027
• LogD (pH = 7.4): 2.1448922
• Log P: 2.1462145
• 摩尔折射率: 106.3967 cm^3
• 极化性: 41.168926 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.83
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 5