N-(propan-2-yl)-1-(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)piperidine-4-carboxamide

• ChemBase编号: 572940
• 分子式: C23H34N6O
• 平均质量: 410.55566
• 单一同位素质量: 410.27940974
• SMILES: n1(c(CN2CCC(N3CCC(C(=O)NC(C)C)CC3)CC2)ccc1)c1ncccn1
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccn1c1ncccn1)C
• InChI: InChI=1S/C23H34N6O/c1-18(2)26-22(30)19-6-15-28(16-7-19)20-8-13-27(14-9-20)17-21-5-3-12-29(21)23-24-10-4-11-25-23/h3-5,10-12,18-20H,6-9,13-17H2,1-2H3,(H,26,30)
• InChIKey: RFTMLIKKDHROOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-1-(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)piperidine-4-carboxamide
• IUPAC传统名: N-isopropyl-1-(1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)piperidine-4-carboxamide
• 别名: N-isopropyl-1'-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.994189
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6685088
• LogD (pH = 7.4): -0.69214165
• Log P: 1.8414712
• 摩尔折射率: 130.5602 cm^3
• 极化性: 46.281887 Å^3
• 极化表面积: 66.29 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: 6
• 质子供体: 1
• Log P: 0.19
• LOG S: -2.92
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5