(3R,5S)-5-(morpholin-4-ylmethyl)-N,1-bis(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 420681
• 分子式: C27H37N3O2
• 平均质量: 435.60158
• 单一同位素质量: 435.28857744
• SMILES: [C@H]1(C(=O)NCCc2ccccc2)CN(C[C@H](C1)CN1CCOCC1)CCc1ccccc1
• Canonical SMILES: O=C([C@H]1CN(CCc2ccccc2)C[C@H](C1)CN1CCOCC1)NCCc1ccccc1
• InChI: InChI=1S/C27H37N3O2/c31-27(28-13-11-23-7-3-1-4-8-23)26-19-25(20-29-15-17-32-18-16-29)21-30(22-26)14-12-24-9-5-2-6-10-24/h1-10,25-26H,11-22H2,(H,28,31)/t25-,26-/m1/s1
• InChIKey: QDLQBKZESMNKCO-CLJLJLNGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-(morpholin-4-ylmethyl)-N,1-bis(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-(morpholin-4-ylmethyl)-N,1-bis(2-phenylethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-5-(4-morpholinylmethyl)-N,1-bis(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.998538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.631044
• LogD (pH = 7.4): 0.8591905
• Log P: 3.3222866
• 摩尔折射率: 130.7729 cm^3
• 极化性: 50.98965 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -3.46
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9