(3R,5S)-1-benzyl-N-[2-(1H-indol-3-yl)ethyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 472427
• 分子式: C28H36N4O2
• 平均质量: 460.61104
• 单一同位素质量: 460.28382641
• SMILES: [C@H]1(C(=O)NCCc2c[nH]c3c2cccc3)CN(C[C@H](C1)CN1CCOCC1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN2CCOCC2)CN(C1)Cc1ccccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H36N4O2/c33-28(29-11-10-24-17-30-27-9-5-4-8-26(24)27)25-16-23(19-31-12-14-34-15-13-31)20-32(21-25)18-22-6-2-1-3-7-22/h1-9,17,23,25,30H,10-16,18-21H2,(H,29,33)/t23-,25-/m1/s1
• InChIKey: QSCLMYMOIFPGJS-ILBGXUMGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-benzyl-N-[2-(1H-indol-3-yl)ethyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-benzyl-N-[2-(1H-indol-3-yl)ethyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-1-benzyl-N-[2-(1H-indol-3-yl)ethyl]-5-(4-morpholinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.7689705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.77019393
• LogD (pH = 7.4): 0.9638537
• Log P: 3.1323874
• 摩尔折射率: 137.1044 cm^3
• 极化性: 54.445312 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.4
• LOG S: -3.46
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 8