3,5-dimethoxy-N-({1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 528925
• 分子式: C21H29N3O5
• 平均质量: 403.47206
• 单一同位素质量: 403.21072104
• SMILES: N1(C(=O)CCC1)CC(=O)N1CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C21H29N3O5/c1-28-17-9-16(10-18(11-17)29-2)21(27)22-12-15-5-3-7-23(13-15)20(26)14-24-8-4-6-19(24)25/h9-11,15H,3-8,12-14H2,1-2H3,(H,22,27)
• InChIKey: POPLSPGGQYSSOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethoxy-N-({1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 3,5-dimethoxy-N-({1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-3-yl}methyl)benzamide
• 别名: 3,5-dimethoxy-N-({1-[(2-oxo-1-pyrrolidinyl)acetyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• LogD (pH = 7.4): -0.16652669
• Log P: -0.16652663
• 摩尔折射率: 107.9965 cm^3
• 极化性: 41.317074 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.219588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16652682

Provided by Chembridge

• Log P: 0.81
• LOG S: -2.67
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1