3-phenyl-N-(4-{4-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]piperidin-1-yl}phenyl)propanamide

• ChemBase编号: 625260
• 分子式: C29H36N6O
• 平均质量: 484.63574
• 单一同位素质量: 484.2950598
• SMILES: c1(N2CCN(C3CCN(c4ccc(NC(=O)CCc5ccccc5)cc4)CC3)CCC2)ncccn1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)N1CCCN(CC1)c1ncccn1)CCc1ccccc1
• InChI: InChI=1S/C29H36N6O/c36-28(13-8-24-6-2-1-3-7-24)32-25-9-11-26(12-10-25)34-20-14-27(15-21-34)33-18-5-19-35(23-22-33)29-30-16-4-17-31-29/h1-4,6-7,9-12,16-17,27H,5,8,13-15,18-23H2,(H,32,36)
• InChIKey: XVDXNIIKYGBTRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-N-(4-{4-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]piperidin-1-yl}phenyl)propanamide
• IUPAC传统名: 3-phenyl-N-(4-{4-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]piperidin-1-yl}phenyl)propanamide
• 别名: 3-phenyl-N-(4-{4-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]-1-piperidinyl}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.7780905
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.99572366
• LogD (pH = 7.4): 2.612167
• Log P: 4.1781898
• 摩尔折射率: 148.1479 cm^3
• 极化性: 55.221844 Å^3
• 极化表面积: 64.6 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: 3.58
• LOG S: -7.09
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 7