N-cyclopentyl-4-{4-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]piperidin-1-yl}benzamide

• ChemBase编号: 469130
• 分子式: C26H36N6O
• 平均质量: 448.60364
• 单一同位素质量: 448.2950598
• SMILES: c1(N2CCN(C3CCN(c4ccc(C(=O)NC5CCCC5)cc4)CC3)CCC2)ncccn1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)N1CCCN(CC1)c1ncccn1)NC1CCCC1
• InChI: InChI=1S/C26H36N6O/c33-25(29-22-5-1-2-6-22)21-7-9-23(10-8-21)31-17-11-24(12-18-31)30-15-4-16-32(20-19-30)26-27-13-3-14-28-26/h3,7-10,13-14,22,24H,1-2,4-6,11-12,15-20H2,(H,29,33)
• InChIKey: JXHNIZAHQYGENJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-{4-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]piperidin-1-yl}benzamide
• IUPAC传统名: N-cyclopentyl-4-{4-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]piperidin-1-yl}benzamide
• 别名: N-cyclopentyl-4-{4-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]-1-piperidinyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.793375
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.06989587
• LogD (pH = 7.4): 1.5584154
• Log P: 3.0905893
• 摩尔折射率: 134.3503 cm^3
• 极化性: 50.206978 Å^3
• 极化表面积: 64.6 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: 2.85
• LOG S: -6.32
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5