1-(4-benzylpiperidin-1-yl)-3-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]propan-1-one

• ChemBase编号: 845001
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N1CCC(CCC(=O)N2CCC(Cc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1ccccc1)CCC1CCN(CC1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C27H36N4O2/c32-26(30-14-12-22(13-15-30)18-21-4-2-1-3-5-21)9-6-20-10-16-31(17-11-20)27(33)25-19-24(28-29-25)23-7-8-23/h1-5,19-20,22-23H,6-18H2,(H,28,29)
• InChIKey: CHJJWTBPMOXUIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzylpiperidin-1-yl)-3-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]propan-1-one
• IUPAC传统名: 1-(4-benzylpiperidin-1-yl)-3-[1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]propan-1-one
• 别名: 4-benzyl-1-(3-{1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}propanoyl)piperidine

理论计算性质

JChem

• 极化性: 49.742825 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.687547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4689202
• LogD (pH = 7.4): 3.4668574
• Log P: 3.469038
• 摩尔折射率: 131.0456 cm^3

Provided by Chembridge

• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -6.81