4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-1-one

• ChemBase编号: 461131
• 分子式: C19H29N7OS
• 平均质量: 403.54486
• 单一同位素质量: 403.21542958
• SMILES: c1(n(nnn1)CCCC(=O)N1C(c2nccs2)CCC1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C19H29N7OS/c1-15-6-11-24(12-7-15)14-17-21-22-23-26(17)10-3-5-18(27)25-9-2-4-16(25)19-20-8-13-28-19/h8,13,15-16H,2-7,9-12,14H2,1H3
• InChIKey: CYQUCKOUCAUSMH-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-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-1-one
• IUPAC传统名: 4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-1-one
• 别名: 4-methyl-1-[(1-{4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butyl}-1H-tetrazol-5-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.2131522
• LogD (pH = 7.4): 1.0978789
• Log P: 1.222913
• 摩尔折射率: 121.6838 cm^3
• 极化性: 41.7085 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.68
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7