methyl (2S)-2-[(1-{4-[(benzylcarbamoyl)methyl]phenyl}piperidin-4-yl)amino]-3-phenylpropanoate

• ChemBase编号: 428270
• 分子式: C30H35N3O3
• 平均质量: 485.6172
• 单一同位素质量: 485.267842
• SMILES: N1(c2ccc(CC(=O)NCc3ccccc3)cc2)CCC(N[C@H](C(=O)OC)Cc2ccccc2)CC1
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC1CCN(CC1)c1ccc(cc1)CC(=O)NCc1ccccc1
• InChI: InChI=1S/C30H35N3O3/c1-36-30(35)28(20-23-8-4-2-5-9-23)32-26-16-18-33(19-17-26)27-14-12-24(13-15-27)21-29(34)31-22-25-10-6-3-7-11-25/h2-15,26,28,32H,16-22H2,1H3,(H,31,34)/t28-/m0/s1
• InChIKey: VZFVIGVRYYNRLH-NDEPHWFRSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-[(1-{4-[(benzylcarbamoyl)methyl]phenyl}piperidin-4-yl)amino]-3-phenylpropanoate
• IUPAC传统名: methyl (2S)-2-[(1-{4-[(benzylcarbamoyl)methyl]phenyl}piperidin-4-yl)amino]-3-phenylpropanoate
• 别名: methyl N-(1-{4-[2-(benzylamino)-2-oxoethyl]phenyl}-4-piperidinyl)-L-phenylalaninate

理论计算性质

Provided by Chembridge

• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 4
• 质子供体: 2
• Log P: 4.29
• LOG S: -6.22

JChem

• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 15.764981
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3768349
• LogD (pH = 7.4): 4.309785
• Log P: 4.3529706
• 摩尔折射率: 143.2487 cm^3
• 极化性: 55.535774 Å^3
• 极化表面积: 70.67 Å^2