2-[4-({2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)piperidin-1-yl]acetamide

• ChemBase编号: 506864
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C(=O)(N1CCC2(c3c(CC2)cccc3)CC1)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N1CCC2(CC1)CCc1c2cccc1
• InChI: InChI=1S/C21H29N3O2/c22-19(25)15-23-11-6-17(7-12-23)20(26)24-13-9-21(10-14-24)8-5-16-3-1-2-4-18(16)21/h1-4,17H,5-15H2,(H2,22,25)
• InChIKey: VSAAFJNZGQXEBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)piperidin-1-yl]acetamide
• IUPAC传统名: 2-[4-({2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)piperidin-1-yl]acetamide
• 别名: 2-[4-(2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-ylcarbonyl)-1-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.977279
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5351058
• LogD (pH = 7.4): 0.9714403
• Log P: 1.1956621
• 摩尔折射率: 102.3921 cm^3
• 极化性: 39.62857 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.7
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 3