N-benzyl-6-[4-(piperidin-1-ylmethyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 313630
• 分子式: C28H35N3O2
• 平均质量: 445.5964
• 单一同位素质量: 445.27292738
• SMILES: C12(C(C1)C(=O)NCc1ccccc1)CCN(C(=O)c1ccc(CN3CCCCC3)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc(cc1)CN1CCCCC1)NCc1ccccc1
• InChI: InChI=1S/C28H35N3O2/c32-26(29-20-22-7-3-1-4-8-22)25-19-28(25)13-17-31(18-14-28)27(33)24-11-9-23(10-12-24)21-30-15-5-2-6-16-30/h1,3-4,7-12,25H,2,5-6,13-21H2,(H,29,32)
• InChIKey: XXZHKXJIKPCKAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-6-[4-(piperidin-1-ylmethyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-benzyl-6-[4-(piperidin-1-ylmethyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-benzyl-6-[4-(1-piperidinylmethyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.351402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22851679
• LogD (pH = 7.4): 1.8468986
• Log P: 3.4006586
• 摩尔折射率: 132.5494 cm^3
• 极化性: 50.92789 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -5.25
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6