4-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)benzamide

• ChemBase编号: 438866
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccc(C(=O)N)cc2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)Cc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C23H34N4O2/c24-22(28)19-7-5-18(6-8-19)16-25-14-9-21(10-15-25)27-13-3-4-20(17-27)23(29)26-11-1-2-12-26/h5-8,20-21H,1-4,9-17H2,(H2,24,28)
• InChIKey: YBZFERUQWWPFSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)benzamide
• IUPAC传统名: 4-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)benzamide
• 别名: 4-{[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.487355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7773714
• LogD (pH = 7.4): -1.6762906
• Log P: 1.0673141
• 摩尔折射率: 116.5147 cm^3
• 极化性: 44.6958 Å^3
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.27
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 5