N-(2-phenylethyl)-1-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 431601
• 分子式: C25H32N6O
• 平均质量: 432.56118
• 单一同位素质量: 432.26375967
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(N2CC(C(=O)NCCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ncnc2c1cc[nH]2)NCCc1ccccc1
• InChI: InChI=1S/C25H32N6O/c32-25(27-12-8-19-5-2-1-3-6-19)20-7-4-14-31(17-20)21-10-15-30(16-11-21)24-22-9-13-26-23(22)28-18-29-24/h1-3,5-6,9,13,18,20-21H,4,7-8,10-12,14-17H2,(H,27,32)(H,26,28,29)
• InChIKey: JIQVPHZHTUUHPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenylethyl)-1-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-(2-phenylethyl)-1-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)piperidine-3-carboxamide
• 别名: N-(2-phenylethyl)-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.578372
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8818861
• LogD (pH = 7.4): 0.50673056
• Log P: 2.9041529
• 摩尔折射率: 128.269 cm^3
• 极化性: 49.037933 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.61
• LOG S: -4.58
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6