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

• ChemBase编号: 361909
• 分子式: C30H35N3O3
• 平均质量: 485.6172
• 单一同位素质量: 485.267842
• SMILES: N1(c2cc(NC(=O)CCCc3ccccc3)ccc2)CCC(N[C@H](C(=O)OC)c2ccccc2)CC1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC1CCN(CC1)c1cccc(c1)NC(=O)CCCc1ccccc1
• InChI: InChI=1S/C30H35N3O3/c1-36-30(35)29(24-13-6-3-7-14-24)32-25-18-20-33(21-19-25)27-16-9-15-26(22-27)31-28(34)17-8-12-23-10-4-2-5-11-23/h2-7,9-11,13-16,22,25,29,32H,8,12,17-21H2,1H3,(H,31,34)/t29-/m0/s1
• InChIKey: ACUUOUCCYLSNTO-LJAQVGFWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.10555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.619418
• LogD (pH = 7.4): 5.229274
• Log P: 5.246542
• 摩尔折射率: 144.6415 cm^3
• 极化性: 55.524548 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.97
• LOG S: -7.22
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 10