2-methyl-4-{4-[4-(1H-1,2,3,4-tetrazol-5-yl)piperidine-1-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 480094
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1n[nH]c(n1)C1CCN(C(=O)c2ccc(cc2)CCC(O)(C)C)CC1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCC(CC1)c1nnn[nH]1
• InChI: InChI=1S/C18H25N5O2/c1-18(2,25)10-7-13-3-5-15(6-4-13)17(24)23-11-8-14(9-12-23)16-19-21-22-20-16/h3-6,14,25H,7-12H2,1-2H3,(H,19,20,21,22)
• InChIKey: RUMSNYYFRGVARR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[4-(1H-1,2,3,4-tetrazol-5-yl)piperidine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{4-[4-(1H-1,2,3,4-tetrazol-5-yl)piperidine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(4-{[4-(1H-tetrazol-5-yl)-1-piperidinyl]carbonyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 4.371386
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5465039
• LogD (pH = 7.4): -0.013003022
• Log P: 1.5828267
• 摩尔折射率: 98.6562 cm^3
• 极化性: 36.070084 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.15
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 5