2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-{spiro[indene-1,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase编号: 344464
• 分子式: C23H30N6O
• 平均质量: 406.5239
• 单一同位素质量: 406.24810961
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C23H30N6O/c1-18-7-12-27(13-8-18)16-21-24-25-26-29(21)17-22(30)28-14-10-23(11-15-28)9-6-19-4-2-3-5-20(19)23/h2-6,9,18H,7-8,10-17H2,1H3
• InChIKey: SBRPSZXJIYNYTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-{spiro[indene-1,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC传统名: 2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-1-{spiro[indene-1,4'-piperidine]-1'-yl}ethanone
• 别名: 1'-({5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetyl)spiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0153425
• LogD (pH = 7.4): 1.9234856
• Log P: 1.9647632
• 摩尔折射率: 131.4114 cm^3
• 极化性: 44.826458 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 2.9
• LOG S: -2.96
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4