3-[1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 324376
• 分子式: C23H30N2O5
• 平均质量: 414.4947
• 单一同位素质量: 414.21547207
• SMILES: C(=O)(c1c(ccc(c1)OC)OC)N1CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCCC(C1)CCC(=O)NCc1ccc(o1)C)OC
• InChI: InChI=1S/C23H30N2O5/c1-16-6-8-19(30-16)14-24-22(26)11-7-17-5-4-12-25(15-17)23(27)20-13-18(28-2)9-10-21(20)29-3/h6,8-10,13,17H,4-5,7,11-12,14-15H2,1-3H3,(H,24,26)
• InChIKey: HCEBYACUMYZOGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-[1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: 3-[1-(2,5-dimethoxybenzoyl)-3-piperidinyl]-N-[(5-methyl-2-furyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.510434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1411445
• LogD (pH = 7.4): 2.1411445
• Log P: 2.1411448
• 摩尔折射率: 114.2093 cm^3
• 极化性: 43.501743 Å^3
• 极化表面积: 81.01 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: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.46
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 6