2-[methyl(5-{[3-(piperidin-1-ylmethyl)piperidin-1-yl]methyl}pyrimidin-2-yl)amino]acetic acid

• ChemBase编号: 572931
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(ncc(CN2CC(CN3CCCCC3)CCC2)cn1)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(c1ncc(cn1)CN1CCCC(C1)CN1CCCCC1)C
• InChI: InChI=1S/C19H31N5O2/c1-22(15-18(25)26)19-20-10-17(11-21-19)14-24-9-5-6-16(13-24)12-23-7-3-2-4-8-23/h10-11,16H,2-9,12-15H2,1H3,(H,25,26)
• InChIKey: MZNFZTYSTOVYKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(5-{[3-(piperidin-1-ylmethyl)piperidin-1-yl]methyl}pyrimidin-2-yl)amino]acetic acid
• IUPAC传统名: [methyl(5-{[3-(piperidin-1-ylmethyl)piperidin-1-yl]methyl}pyrimidin-2-yl)amino]acetic acid
• 别名: N-methyl-N-(5-{[3-(piperidin-1-ylmethyl)piperidin-1-yl]methyl}pyrimidin-2-yl)glycine

理论计算性质

JChem

• Acid pKa: 2.9656906
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.269784
• LogD (pH = 7.4): -1.1663268
• Log P: -1.1163026
• 摩尔折射率: 104.0365 cm^3
• 极化性: 39.410744 Å^3
• 极化表面积: 72.8 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: 6
• 质子供体: 1
• Log P: 2.07
• LOG S: -5.67
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7