3-({2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 375176
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C(=O)(N1CC(C(=O)N2CCC3(c4c(CC3)cccc4)CC2)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)N1CCC2(CC1)CCc1c2cccc1
• InChI: InChI=1S/C22H31N3O2/c1-23(2)21(27)25-13-5-7-18(16-25)20(26)24-14-11-22(12-15-24)10-9-17-6-3-4-8-19(17)22/h3-4,6,8,18H,5,7,9-16H2,1-2H3
• InChIKey: LAAJJMOYEOAONM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.021229
• LogD (pH = 7.4): 2.0212297
• Log P: 2.0212297
• 摩尔折射率: 107.0726 cm^3
• 极化性: 41.079662 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.85
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1