(3R,5R)-N-(2-methylpropyl)-1-(naphthalen-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 346447
• 分子式: C26H37N3O
• 平均质量: 407.59148
• 单一同位素质量: 407.29366282
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)CN1CCCC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CC(CNC(=O)[C@@H]1C[C@H](CN2CCCC2)CN(C1)Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C26H37N3O/c1-20(2)15-27-26(30)25-14-22(17-28-11-5-6-12-28)18-29(19-25)16-21-9-10-23-7-3-4-8-24(23)13-21/h3-4,7-10,13,20,22,25H,5-6,11-12,14-19H2,1-2H3,(H,27,30)/t22-,25-/m1/s1
• InChIKey: CRSBZXGORLZHEH-RCZVLFRGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.123182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8978554
• LogD (pH = 7.4): 0.70769304
• Log P: 3.8785691
• 摩尔折射率: 125.3112 cm^3
• 极化性: 50.189243 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 4.6
• LOG S: -3.35
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6