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

• ChemBase编号: 715360
• 分子式: C26H37N3O2
• 平均质量: 423.59088
• 单一同位素质量: 423.28857744
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)CN1CCOCC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CC(CNC(=O)[C@@H]1C[C@H](CN2CCOCC2)CN(C1)Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C26H37N3O2/c1-20(2)15-27-26(30)25-14-22(17-28-9-11-31-12-10-28)18-29(19-25)16-21-7-8-23-5-3-4-6-24(23)13-21/h3-8,13,20,22,25H,9-12,14-19H2,1-2H3,(H,27,30)/t22-,25-/m1/s1
• InChIKey: IHGOJGYVQSPRDI-RCZVLFRGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.018782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6892332
• LogD (pH = 7.4): 0.9226847
• Log P: 3.254271
• 摩尔折射率: 126.8447 cm^3
• 极化性: 50.84059 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 3.94
• LOG S: -2.78
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6