(2R)-2-amino-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-3-methylbutanamide

• ChemBase编号: 823402
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: c1(N2CCN(c3c(OC)cccc3)CC2)c(CNC(=O)[C@H](N)C(C)C)cccn1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1ncccc1CNC(=O)[C@@H](C(C)C)N
• InChI: InChI=1S/C22H31N5O2/c1-16(2)20(23)22(28)25-15-17-7-6-10-24-21(17)27-13-11-26(12-14-27)18-8-4-5-9-19(18)29-3/h4-10,16,20H,11-15,23H2,1-3H3,(H,25,28)/t20-/m1/s1
• InChIKey: AKONDPZONLJGFZ-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-3-methylbutanamide
• IUPAC传统名: (2R)-2-amino-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-3-methylbutanamide
• 别名: N~1~-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-D-valinamide

理论计算性质

JChem

• LogD (pH = 5.5): -0.88735443
• LogD (pH = 7.4): 1.3514336
• Log P: 2.515388
• 摩尔折射率: 116.4214 cm^3
• 极化性: 44.23991 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.041822
• 质子受体: 6
• 质子供体: 2

Provided by Chembridge

• Log P: 1.49
• LOG S: -3.37
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2