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

• ChemBase编号: 820263
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n1cnn(c1)Cc1c(ccc(c1)CN1C[C@@H]([C@@H](CC1)N)OC)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)Cc1ccc(c(c1)Cn1cncn1)OC
• InChI: InChI=1S/C17H25N5O2/c1-23-16-4-3-13(7-14(16)9-22-12-19-11-20-22)8-21-6-5-15(18)17(10-21)24-2/h3-4,7,11-12,15,17H,5-6,8-10,18H2,1-2H3/t15-,17+/m1/s1
• InChIKey: TYTVKWLQTGVPNS-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.1823616
• LogD (pH = 7.4): -2.016352
• Log P: 0.38679448
• 摩尔折射率: 104.9841 cm^3
• 极化性: 36.032032 Å^3
• 极化表面积: 78.43 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: -0.23
• LOG S: -0.41
• 极化表面积: 78.43 Å^2