1-[2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)ethyl]piperidine-3-carboxamide

• ChemBase编号: 328899
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(ncc(cn1)CNCCN1CC(C(=O)N)CCC1)c1cc(ccc1)C
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNCc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C20H27N5O/c1-15-4-2-5-17(10-15)20-23-12-16(13-24-20)11-22-7-9-25-8-3-6-18(14-25)19(21)26/h2,4-5,10,12-13,18,22H,3,6-9,11,14H2,1H3,(H2,21,26)
• InChIKey: FBVHYSGDYFVRFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)ethyl]piperidine-3-carboxamide
• 别名: 1-[2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.130383
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3867532
• LogD (pH = 7.4): 0.34258333
• Log P: 1.83479
• 摩尔折射率: 114.4918 cm^3
• 极化性: 40.69307 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.28
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7