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

• ChemBase编号: 472350
• 分子式: C25H34N6O
• 平均质量: 434.57706
• 单一同位素质量: 434.27940974
• SMILES: c1(n(nnn1)CCCC(=O)N1CCC2(C=Cc3c2cccc3)CC1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C25H34N6O/c1-20-9-15-29(16-10-20)19-23-26-27-28-31(23)14-4-7-24(32)30-17-12-25(13-18-30)11-8-21-5-2-3-6-22(21)25/h2-3,5-6,8,11,20H,4,7,9-10,12-19H2,1H3
• InChIKey: FQPFCJCXCBLKGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-{spiro[indene-1,4'-piperidine]-1'-yl}butan-1-one
• IUPAC传统名: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-1-{spiro[indene-1,4'-piperidine]-1'-yl}butan-1-one
• 别名: 1'-(4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}butanoyl)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): 1.0545368
• LogD (pH = 7.4): 2.365405
• Log P: 2.490437
• 摩尔折射率: 140.8658 cm^3
• 极化性: 48.509956 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.74
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6