1-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 405786
• 分子式: C24H30N6O2
• 平均质量: 434.534
• 单一同位素质量: 434.24302423
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)C2CN(Cc3cnc(nc3)CCOC)CCC2)cc1
• Canonical SMILES: COCCc1ncc(cn1)CN1CCCC(C1)C(=O)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C24H30N6O2/c1-18-25-10-12-30(18)22-7-5-21(6-8-22)28-24(31)20-4-3-11-29(17-20)16-19-14-26-23(27-15-19)9-13-32-2/h5-8,10,12,14-15,20H,3-4,9,11,13,16-17H2,1-2H3,(H,28,31)
• InChIKey: XFMNDMZUMOXQHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-N-[4-(2-methylimidazol-1-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-{[2-(2-methoxyethyl)-5-pyrimidinyl]methyl}-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.355863
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3804396
• LogD (pH = 7.4): 1.2745205
• Log P: 2.0812514
• 摩尔折射率: 135.9365 cm^3
• 极化性: 48.00178 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.4
• LOG S: -4.7
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7