1-[2-(4-methoxyphenyl)ethyl]-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]piperidin-2-one

• ChemBase编号: 357747
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)c2ccncc2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C25H31N3O3/c1-31-23-5-2-19(3-6-23)10-15-28-18-22(4-7-24(28)29)25(30)27-16-11-21(12-17-27)20-8-13-26-14-9-20/h2-3,5-6,8-9,13-14,21-22H,4,7,10-12,15-18H2,1H3
• InChIKey: NNZIEPIFYPFKGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-5-[4-(pyridin-4-yl)piperidine-1-carbonyl]piperidin-2-one
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-5-{[4-(4-pyridinyl)-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): 1.9015347
• LogD (pH = 7.4): 2.0149608
• Log P: 2.0166767
• 摩尔折射率: 119.9166 cm^3
• 极化性: 46.437828 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.24
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5