4-{2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl}benzamide

• ChemBase编号: 821548
• 分子式: C21H24N2O
• 平均质量: 320.42806
• 单一同位素质量: 320.1888634
• SMILES: C12(c3c(CC1)cccc3)CCN(Cc1ccc(C(=O)N)cc1)CC2
• Canonical SMILES: NC(=O)c1ccc(cc1)CN1CCC2(CC1)CCc1c2cccc1
• InChI: InChI=1S/C21H24N2O/c22-20(24)18-7-5-16(6-8-18)15-23-13-11-21(12-14-23)10-9-17-3-1-2-4-19(17)21/h1-8H,9-15H2,(H2,22,24)
• InChIKey: PJRVOMHFDLWNIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.487338
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.438156
• LogD (pH = 7.4): 2.171116
• Log P: 3.3862147
• 摩尔折射率: 98.1788 cm^3
• 极化性: 37.417313 Å^3
• 极化表面积: 46.33 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: 2
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.13
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 3