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

• ChemBase编号: 499420
• 分子式: C28H42N4O4
• 平均质量: 498.65748
• 单一同位素质量: 498.32060584
• SMILES: N1(C(=O)Cc2ccc(N3CCC(N4CCC(N5CCOCC5)CC4)CC3)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(cc1)N1CCC(CC1)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C28H42N4O4/c1-35-28(34)26-3-2-12-32(26)27(33)21-22-4-6-23(7-5-22)29-13-8-24(9-14-29)30-15-10-25(11-16-30)31-17-19-36-20-18-31/h4-7,24-26H,2-3,8-21H2,1H3/t26-/m0/s1
• InChIKey: FHZFXWGMZPCKFU-SANMLTNESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-[2-(4-{4-[4-(morpholin-4-yl)piperidin-1-yl]piperidin-1-yl}phenyl)acetyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-[2-(4-{4-[4-(morpholin-4-yl)piperidin-1-yl]piperidin-1-yl}phenyl)acetyl]pyrrolidine-2-carboxylate
• 别名: methyl 1-({4-[4-(4-morpholinyl)-1,4'-bipiperidin-1'-yl]phenyl}acetyl)-L-prolinate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.6729975
• LogD (pH = 7.4): -0.8982516
• Log P: 1.4361904
• 摩尔折射率: 141.5265 cm^3
• 极化性: 54.78886 Å^3
• 极化表面积: 65.56 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: 6
• 质子供体: 0
• Log P: 3.02
• LOG S: -2.85
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 6