2-(6-aminopyridin-3-yl)-2-[methyl({[1-(piperidin-1-yl)cyclohexyl]methyl})amino]acetic acid

• ChemBase编号: 781774
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N(C(C(=O)O)c1cnc(N)cc1)(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: CN(C(c1ccc(nc1)N)C(=O)O)CC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C20H32N4O2/c1-23(18(19(25)26)16-8-9-17(21)22-14-16)15-20(10-4-2-5-11-20)24-12-6-3-7-13-24/h8-9,14,18H,2-7,10-13,15H2,1H3,(H2,21,22)(H,25,26)
• InChIKey: BKBRUBXLAHWIFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-aminopyridin-3-yl)-2-[methyl({[1-(piperidin-1-yl)cyclohexyl]methyl})amino]acetic acid
• IUPAC传统名: (6-aminopyridin-3-yl)[methyl({[1-(piperidin-1-yl)cyclohexyl]methyl})amino]acetic acid
• 别名: (6-aminopyridin-3-yl){methyl[(1-piperidin-1-ylcyclohexyl)methyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 1.390595
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9731323
• LogD (pH = 7.4): -0.025204418
• Log P: 0.002351862
• 摩尔折射率: 104.3525 cm^3
• 极化性: 40.293667 Å^3
• 极化表面积: 82.69 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: 3.57
• LOG S: -6.95
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 6