N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-4-(4-methylphenoxy)piperidine-4-carboxamide

• ChemBase编号: 683200
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C(=O)(C1(Oc2ccc(cc2)C)CCNCC1)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)C1(CCNCC1)Oc1ccc(cc1)C)C
• InChI: InChI=1S/C20H27N5O2/c1-15-4-6-17(7-5-15)27-20(8-10-22-11-9-20)18(26)25(3)14-16-12-23-19(21-2)24-13-16/h4-7,12-13,22H,8-11,14H2,1-3H3,(H,21,23,24)
• InChIKey: SEEFMKBFYDODMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-4-(4-methylphenoxy)piperidine-4-carboxamide
• IUPAC传统名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-4-(4-methylphenoxy)piperidine-4-carboxamide
• 别名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-4-(4-methylphenoxy)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.555775
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9169972
• LogD (pH = 7.4): -0.9045859
• Log P: 1.271821
• 摩尔折射率: 106.8755 cm^3
• 极化性: 40.29182 Å^3
• 极化表面积: 79.38 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: 5
• 质子供体: 2
• Log P: 1.32
• LOG S: -3.02
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6