1-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one

• ChemBase编号: 715044
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: N1(C(=O)CCc2occc2)CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)C(=O)CCc1ccco1
• InChI: InChI=1S/C21H25NO5/c1-25-18-9-7-15(13-19(18)26-2)21(24)16-5-3-11-22(14-16)20(23)10-8-17-6-4-12-27-17/h4,6-7,9,12-13,16H,3,5,8,10-11,14H2,1-2H3
• InChIKey: XEDNFQVXJJUIQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one
• 别名: (3,4-dimethoxyphenyl){1-[3-(2-furyl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.440315
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.268226
• LogD (pH = 7.4): 2.2682261
• Log P: 2.2682261
• 摩尔折射率: 101.0985 cm^3
• 极化性: 38.95009 Å^3
• 极化表面积: 68.98 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: 2.49
• LOG S: -2.81
• 极化表面积: 68.98 Å^2
• 可自由旋转的化学键: 5