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

• ChemBase编号: 525505
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CC[C@H]([C@@H](C1)O)N(CCc1ccccn1)C
• InChI: InChI=1S/C24H31N5O2/c1-28(13-10-20-5-3-4-12-25-20)22-11-14-29(17-23(22)30)16-19-15-26-27-24(19)18-6-8-21(31-2)9-7-18/h3-9,12,15,22-23,30H,10-11,13-14,16-17H2,1-2H3,(H,26,27)/t22-,23-/m1/s1
• InChIKey: BKGSSXNCXLMFGM-DHIUTWEWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.048766
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0899673
• LogD (pH = 7.4): 0.34037137
• Log P: 2.2560277
• 摩尔折射率: 122.6966 cm^3
• 极化性: 48.75257 Å^3
• 极化表面积: 77.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.18
• LOG S: -2.42
• 极化表面积: 77.51 Å^2
• 可自由旋转的化学键: 7