(3S,4R)-3-methoxy-1-{[1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-amine

• ChemBase编号: 486533
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccncc1)CN1C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)Cc1cn(nc1c1ccncc1)c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-27-20-15-25(12-9-19(20)22)13-17-14-26(18-5-3-2-4-6-18)24-21(17)16-7-10-23-11-8-16/h2-8,10-11,14,19-20H,9,12-13,15,22H2,1H3/t19-,20+/m1/s1
• InChIKey: QDEPFSMYBZUCJR-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.779313
• LogD (pH = 7.4): -0.49966457
• Log P: 1.979874
• 摩尔折射率: 106.7998 cm^3
• 极化性: 43.42584 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: 1.37
• LOG S: -2.01
• 极化表面积: 69.2 Å^2
• 可自由旋转的化学键: 5