methyl (2S)-1-{1-[4-(4-methoxybenzamido)phenyl]piperidin-4-yl}pyrrolidine-2-carboxylate

• ChemBase编号: 692656
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: N1([C@H](C(=O)OC)CCC1)C1CCN(c2ccc(NC(=O)c3ccc(cc3)OC)cc2)CC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C1CCN(CC1)c1ccc(cc1)NC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C25H31N3O4/c1-31-22-11-5-18(6-12-22)24(29)26-19-7-9-20(10-8-19)27-16-13-21(14-17-27)28-15-3-4-23(28)25(30)32-2/h5-12,21,23H,3-4,13-17H2,1-2H3,(H,26,29)/t23-/m0/s1
• InChIKey: SQLHRSGBGKQYMX-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{1-[4-(4-methoxybenzamido)phenyl]piperidin-4-yl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{1-[4-(4-methoxybenzamido)phenyl]piperidin-4-yl}pyrrolidine-2-carboxylate
• 别名: methyl 1-(1-{4-[(4-methoxybenzoyl)amino]phenyl}-4-piperidinyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.348285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0296053
• LogD (pH = 7.4): 2.7568877
• Log P: 3.2839406
• 摩尔折射率: 126.0744 cm^3
• 极化性: 47.684372 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.92
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5