1-[2-(pyridin-2-yl)ethyl]-5-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)piperidin-2-one

• ChemBase编号: 484242
• 分子式: C26H29N3O2
• 平均质量: 415.52736
• 单一同位素质量: 415.22597718
• SMILES: N1(C(=O)CCC(C(=O)N2CCC3(C=Cc4c3cccc4)CC2)C1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C26H29N3O2/c30-24-9-8-21(19-29(24)16-11-22-6-3-4-15-27-22)25(31)28-17-13-26(14-18-28)12-10-20-5-1-2-7-23(20)26/h1-7,10,12,15,21H,8-9,11,13-14,16-19H2
• InChIKey: YWDFIDLAENCSCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(pyridin-2-yl)ethyl]-5-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)piperidin-2-one
• IUPAC传统名: 1-[2-(pyridin-2-yl)ethyl]-5-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)piperidin-2-one
• 别名: 1-[2-(2-pyridinyl)ethyl]-5-(1'H-spiro[indene-1,4'-piperidin]-1'-ylcarbonyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2307189
• LogD (pH = 7.4): 2.274108
• Log P: 2.2746923
• 摩尔折射率: 121.7063 cm^3
• 极化性: 46.708454 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -4.04
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4