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

• ChemBase编号: 385922
• 分子式: C28H36N4O3
• 平均质量: 476.61044
• 单一同位素质量: 476.27874103
• SMILES: [C@H]1(C(=O)NCCc2c[nH]c3c2cccc3)CN(C[C@H](C1)CN1CCOCC1)Cc1ccc(cc1)O
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN(C1)Cc1ccc(cc1)O)CN1CCOCC1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H36N4O3/c33-25-7-5-21(6-8-25)17-32-19-22(18-31-11-13-35-14-12-31)15-24(20-32)28(34)29-10-9-23-16-30-27-4-2-1-3-26(23)27/h1-8,16,22,24,30,33H,9-15,17-20H2,(H,29,34)/t22-,24-/m1/s1
• InChIKey: ZFPLEBKAPGTHEA-ISKFKSNPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.709149
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9979882
• LogD (pH = 7.4): 0.9725786
• Log P: 2.2628899
• 摩尔折射率: 139.0853 cm^3
• 极化性: 55.02136 Å^3
• 极化表面积: 80.83 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: 5
• 质子供体: 3
• Log P: 3.15
• LOG S: -3.17
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 8