benzyl 3-{[(5-methylpyrimidin-2-yl)amino]methyl}piperidine-1-carboxylate

• ChemBase编号: 640841
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)OCc2ccccc2)CC(CNc2ncc(cn2)C)CCC1
• Canonical SMILES: Cc1cnc(nc1)NCC1CCCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C19H24N4O2/c1-15-10-20-18(21-11-15)22-12-17-8-5-9-23(13-17)19(24)25-14-16-6-3-2-4-7-16/h2-4,6-7,10-11,17H,5,8-9,12-14H2,1H3,(H,20,21,22)
• InChIKey: PBELRDDBXGPNGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 3-{[(5-methylpyrimidin-2-yl)amino]methyl}piperidine-1-carboxylate
• IUPAC传统名: benzyl 3-{[(5-methylpyrimidin-2-yl)amino]methyl}piperidine-1-carboxylate
• 别名: benzyl 3-{[(5-methylpyrimidin-2-yl)amino]methyl}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 16.406448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8119965
• LogD (pH = 7.4): 2.8143137
• Log P: 2.8143432
• 摩尔折射率: 98.581 cm^3
• 极化性: 36.93966 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.12
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6