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

• ChemBase编号: 390517
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(ncc(CN2CC(c3ccccc3)CCC2)cn1)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(c1ncc(cn1)CN1CCCC(C1)c1ccccc1)C
• InChI: InChI=1S/C19H24N4O2/c1-22(14-18(24)25)19-20-10-15(11-21-19)12-23-9-5-8-17(13-23)16-6-3-2-4-7-16/h2-4,6-7,10-11,17H,5,8-9,12-14H2,1H3,(H,24,25)
• InChIKey: DESYLJRGMJCVHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0550144
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.12674539
• LogD (pH = 7.4): -0.14479291
• Log P: -0.12640834
• 摩尔折射率: 98.4328 cm^3
• 极化性: 37.07387 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 2.74
• LOG S: -6.09
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6