1-(3-phenylpropyl)-5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]piperidin-2-one

• ChemBase编号: 363080
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: C(=O)(C1CN(C(=O)CC1)CCCc1ccccc1)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C26H33N3O3/c30-25-11-10-23(19-29(25)15-5-9-21-6-2-1-3-7-21)26(31)28-16-12-24(13-17-28)32-20-22-8-4-14-27-18-22/h1-4,6-8,14,18,23-24H,5,9-13,15-17,19-20H2
• InChIKey: JRGYXIVHEAJQPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-phenylpropyl)-5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-(3-phenylpropyl)-5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]piperidin-2-one
• 别名: 1-(3-phenylpropyl)-5-{[4-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9732369
• LogD (pH = 7.4): 2.0325613
• Log P: 2.0333867
• 摩尔折射率: 124.3569 cm^3
• 极化性: 48.293285 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.64
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8