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

• ChemBase编号: 521407
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(n(nnn1)c1ccccc1)N1C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)c1nnnn1c1ccccc1)CCc1ccccn1
• InChI: InChI=1S/C20H25N7O/c1-25(13-10-16-7-5-6-12-21-16)18-11-14-26(15-19(18)28)20-22-23-24-27(20)17-8-3-2-4-9-17/h2-9,12,18-19,28H,10-11,13-15H2,1H3/t18-,19-/m1/s1
• InChIKey: JSXUTUUWMONUHR-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.205458
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.17391
• LogD (pH = 7.4): 0.48148486
• Log P: 1.9647608
• 摩尔折射率: 110.0759 cm^3
• 极化性: 41.558495 Å^3
• 极化表面积: 83.2 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: 1
• Log P: 0.77
• LOG S: -0.32
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 6