1-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide

• ChemBase编号: 659348
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: N1(C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1)Cc1cnc(nc1)CCOC
• Canonical SMILES: COCCc1ncc(cn1)CN1CCCCC1C(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C25H29N5O3/c1-32-14-12-23-26-15-19(16-27-23)18-30-13-6-5-9-22(30)25(31)29-20-10-11-24(28-17-20)33-21-7-3-2-4-8-21/h2-4,7-8,10-11,15-17,22H,5-6,9,12-14,18H2,1H3,(H,29,31)
• InChIKey: XVYKCJHPNKVASA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• IUPAC传统名: 1-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• 别名: 1-{[2-(2-methoxyethyl)-5-pyrimidinyl]methyl}-N-(6-phenoxy-3-pyridinyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.361513
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5295277
• LogD (pH = 7.4): 3.2557147
• Log P: 3.2803745
• 摩尔折射率: 127.6888 cm^3
• 极化性: 48.588943 Å^3
• 极化表面积: 89.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.3
• 极化表面积: 89.47 Å^2
• 可自由旋转的化学键: 8