methyl (2S)-1-{2-[4-(4-{[2-(pyridin-3-yloxy)ethyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate

• ChemBase编号: 337836
• 分子式: C26H34N4O4
• 平均质量: 466.57256
• 单一同位素质量: 466.25800559
• SMILES: N1(C(=O)Cc2ccc(N3CCC(CC3)NCCOc3cnccc3)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(cc1)N1CCC(CC1)NCCOc1cccnc1
• InChI: InChI=1S/C26H34N4O4/c1-33-26(32)24-5-3-14-30(24)25(31)18-20-6-8-22(9-7-20)29-15-10-21(11-16-29)28-13-17-34-23-4-2-12-27-19-23/h2,4,6-9,12,19,21,24,28H,3,5,10-11,13-18H2,1H3/t24-/m0/s1
• InChIKey: QVYPDXAEHGAERF-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{2-[4-(4-{[2-(pyridin-3-yloxy)ethyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{2-[4-(4-{[2-(pyridin-3-yloxy)ethyl]amino}piperidin-1-yl)phenyl]acetyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[4-(4-{[2-(3-pyridinyloxy)ethyl]amino}-1-piperidinyl)phenyl]acetyl}-L-prolinate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5741645
• LogD (pH = 7.4): -0.42222047
• Log P: 1.671214
• 摩尔折射率: 130.1015 cm^3
• 极化性: 50.5116 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.72
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 9