(3R,5R)-1-benzyl-N-(oxolan-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 487251
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: [C@H]1(C(=O)NCC2OCCC2)CN(C[C@H](C1)CN1CCCC1)Cc1ccccc1
• Canonical SMILES: O=C([C@H]1CN(C[C@H](C1)CN1CCCC1)Cc1ccccc1)NCC1CCCO1
• InChI: InChI=1S/C23H35N3O2/c27-23(24-14-22-9-6-12-28-22)21-13-20(16-25-10-4-5-11-25)17-26(18-21)15-19-7-2-1-3-8-19/h1-3,7-8,20-22H,4-6,9-18H2,(H,24,27)/t20-,21-,22?/m1/s1
• InChIKey: CUTZOYUNUWEFQO-JAZPPYFYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-1-benzyl-N-(oxolan-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-1-benzyl-N-(oxolan-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5R)-1-benzyl-5-(1-pyrrolidinylmethyl)-N-(tetrahydro-2-furanylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.907003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.599562
• LogD (pH = 7.4): -0.9626894
• Log P: 2.063378
• 摩尔折射率: 113.3715 cm^3
• 极化性: 44.40526 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: 2.81
• LOG S: -2.15
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7