N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-4-(piperidin-3-ylmethyl)benzamide

• ChemBase编号: 700751
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1c2c(cnc1CNC(=O)c1ccc(CC3CNCCC3)cc1)CCC2
• Canonical SMILES: O=C(c1ccc(cc1)CC1CCCNC1)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C21H26N4O/c26-21(24-14-20-23-13-18-4-1-5-19(18)25-20)17-8-6-15(7-9-17)11-16-3-2-10-22-12-16/h6-9,13,16,22H,1-5,10-12,14H2,(H,24,26)
• InChIKey: QVWAKRJGYJKZDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-4-(piperidin-3-ylmethyl)benzamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-4-(piperidin-3-ylmethyl)benzamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-4-(3-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.911713
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6659521
• LogD (pH = 7.4): -0.00856754
• Log P: 2.6830602
• 摩尔折射率: 103.2231 cm^3
• 极化性: 39.21354 Å^3
• 极化表面积: 66.91 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: 2
• Log P: 2.55
• LOG S: -3.93
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5