3,5-dimethoxy-N-({1-[3-(1-methylcyclopropyl)propanoyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 515638
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: N1(C(=O)CCC2(CC2)C)CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)C(=O)CCC1(C)CC1
• InChI: InChI=1S/C22H32N2O4/c1-22(8-9-22)7-6-20(25)24-10-4-5-16(15-24)14-23-21(26)17-11-18(27-2)13-19(12-17)28-3/h11-13,16H,4-10,14-15H2,1-3H3,(H,23,26)
• InChIKey: WSVTUEFBQUCLCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-N-({1-[3-(1-methylcyclopropyl)propanoyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 3,5-dimethoxy-N-({1-[3-(1-methylcyclopropyl)propanoyl]piperidin-3-yl}methyl)benzamide
• 别名: 3,5-dimethoxy-N-({1-[3-(1-methylcyclopropyl)propanoyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.219591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2010896
• LogD (pH = 7.4): 2.201091
• Log P: 2.201091
• 摩尔折射率: 108.4514 cm^3
• 极化性: 41.89868 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.78
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6