(3R,4R)-4-cyclobutyl-3-methyl-1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperidin-4-ol

• ChemBase编号: 424818
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(nn[nH]n1)c1ccc(CN2C[C@H]([C@@](CC2)(C2CCC2)O)C)cc1
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C18H25N5O/c1-13-11-23(10-9-18(13,24)16-3-2-4-16)12-14-5-7-15(8-6-14)17-19-21-22-20-17/h5-8,13,16,24H,2-4,9-12H2,1H3,(H,19,20,21,22)/t13-,18+/m1/s1
• InChIKey: ZIBXUWMNDSIHDJ-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-3-methyl-1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclobutyl-3-methyl-1-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperidin-4-ol
• 别名: (3R*,4R*)-4-cyclobutyl-3-methyl-1-[4-(2H-tetrazol-5-yl)benzyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 7.4232373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5123466
• LogD (pH = 7.4): 0.91784954
• Log P: 1.1239921
• 摩尔折射率: 106.5362 cm^3
• 极化性: 36.598953 Å^3
• 极化表面积: 77.93 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: 5
• 质子供体: 2
• Log P: 2.31
• LOG S: -2.55
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 4