(3S,4R)-1-{[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-3-methoxypiperidin-4-amine

• ChemBase编号: 554573
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n1cnn(c1)Cc1cc(c(cc1C)C)CN1C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)Cc1cc(Cn2cncn2)c(cc1C)C
• InChI: InChI=1S/C18H27N5O/c1-13-6-14(2)16(9-23-12-20-11-21-23)7-15(13)8-22-5-4-17(19)18(10-22)24-3/h6-7,11-12,17-18H,4-5,8-10,19H2,1-3H3/t17-,18+/m1/s1
• InChIKey: UKUFNSFBCDLSNQ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-3-methoxypiperidin-4-amine
• IUPAC传统名: (3S,4R)-1-{[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-3-methoxypiperidin-4-amine
• 别名: (3S*,4R*)-1-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-3-methoxypiperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5413964
• LogD (pH = 7.4): -1.1180944
• Log P: 1.5713085
• 摩尔折射率: 108.6033 cm^3
• 极化性: 37.038853 Å^3
• 极化表面积: 69.2 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: 1
• Log P: 0.77
• LOG S: -1.25
• 极化表面积: 69.2 Å^2
• 可自由旋转的化学键: 5