2-(4-methoxyphenyl)-N-({1-[2-(pyrrolidin-1-yl)acetyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 400271
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CN2CCCC2)CC(CNC(=O)Cc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1CCCN(C1)C(=O)CN1CCCC1
• InChI: InChI=1S/C21H31N3O3/c1-27-19-8-6-17(7-9-19)13-20(25)22-14-18-5-4-12-24(15-18)21(26)16-23-10-2-3-11-23/h6-9,18H,2-5,10-16H2,1H3,(H,22,25)
• InChIKey: QLZGCBPIELYNCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-N-({1-[2-(pyrrolidin-1-yl)acetyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(4-methoxyphenyl)-N-({1-[2-(pyrrolidin-1-yl)acetyl]piperidin-3-yl}methyl)acetamide
• 别名: 2-(4-methoxyphenyl)-N-{[1-(1-pyrrolidinylacetyl)-3-piperidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.72894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5061915
• LogD (pH = 7.4): 0.253167
• Log P: 0.9232102
• 摩尔折射率: 105.9592 cm^3
• 极化性: 41.113014 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.36
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6