1-[(3-methoxyphenyl)methyl]-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]piperidin-2-one

• ChemBase编号: 551108
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)Oc2cnccc2)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C24H29N3O4/c1-30-21-5-2-4-18(14-21)16-27-17-19(7-8-23(27)28)24(29)26-12-9-20(10-13-26)31-22-6-3-11-25-15-22/h2-6,11,14-15,19-20H,7-10,12-13,16-17H2,1H3
• InChIKey: JLZTXRXHDYRHGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]piperidin-2-one
• 别名: 1-(3-methoxybenzyl)-5-{[4-(3-pyridinyloxy)-1-piperidinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0407958
• LogD (pH = 7.4): 1.1080899
• Log P: 1.1090375
• 摩尔折射率: 116.3602 cm^3
• 极化性: 45.284912 Å^3
• 极化表面积: 71.97 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.44
• LOG S: -1.91
• 极化表面积: 71.97 Å^2