methyl (2S)-2-phenyl-2-({1-[3-(pyridine-4-amido)phenyl]piperidin-4-yl}amino)acetate

• ChemBase编号: 691511
• 分子式: C26H28N4O3
• 平均质量: 444.52552
• 单一同位素质量: 444.21614078
• SMILES: N1(c2cc(NC(=O)c3ccncc3)ccc2)CCC(N[C@H](C(=O)OC)c2ccccc2)CC1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC1CCN(CC1)c1cccc(c1)NC(=O)c1ccncc1
• InChI: InChI=1S/C26H28N4O3/c1-33-26(32)24(19-6-3-2-4-7-19)28-21-12-16-30(17-13-21)23-9-5-8-22(18-23)29-25(31)20-10-14-27-15-11-20/h2-11,14-15,18,21,24,28H,12-13,16-17H2,1H3,(H,29,31)/t24-/m0/s1
• InChIKey: NBSZBGRXHPAJRH-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-phenyl-2-({1-[3-(pyridine-4-amido)phenyl]piperidin-4-yl}amino)acetate
• IUPAC传统名: methyl (2S)-2-phenyl-2-({1-[3-(pyridine-4-amido)phenyl]piperidin-4-yl}amino)acetate
• 别名: methyl (2S)-({1-[3-(isonicotinoylamino)phenyl]-4-piperidinyl}amino)(phenyl)acetate

理论计算性质

JChem

• Acid pKa: 13.917835
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.532399
• LogD (pH = 7.4): 3.142302
• Log P: 3.159567
• 摩尔折射率: 129.2312 cm^3
• 极化性: 49.06432 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.23
• LOG S: -5.32
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7