methyl (2S)-2-{[1-(3-ethanesulfonamidophenyl)piperidin-4-yl]amino}-2-phenylacetate

• ChemBase编号: 527331
• 分子式: C22H29N3O4S
• 平均质量: 431.54836
• 单一同位素质量: 431.18787742
• SMILES: S(=O)(=O)(Nc1cc(N2CCC(N[C@H](C(=O)OC)c3ccccc3)CC2)ccc1)CC
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC1CCN(CC1)c1cccc(c1)NS(=O)(=O)CC
• InChI: InChI=1S/C22H29N3O4S/c1-3-30(27,28)24-19-10-7-11-20(16-19)25-14-12-18(13-15-25)23-21(22(26)29-2)17-8-5-4-6-9-17/h4-11,16,18,21,23-24H,3,12-15H2,1-2H3/t21-/m0/s1
• InChIKey: GXUBBIBSLPDJJO-NRFANRHFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 10.318018
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5310227
• LogD (pH = 7.4): 2.1494243
• Log P: 2.167491
• 摩尔折射率: 117.4102 cm^3
• 极化性: 46.34576 Å^3
• 极化表面积: 87.74 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.19
• 极化表面积: 87.74 Å^2