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

• ChemBase编号: 695621
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: c1(c(nn(c1)CCC)C)CN1C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O
• Canonical SMILES: CCCn1nc(c(c1)CN1CC[C@H]([C@@H](C1)O)N(CCc1ccccn1)C)C
• InChI: InChI=1S/C21H33N5O/c1-4-11-26-15-18(17(2)23-26)14-25-13-9-20(21(27)16-25)24(3)12-8-19-7-5-6-10-22-19/h5-7,10,15,20-21,27H,4,8-9,11-14,16H2,1-3H3/t20-,21-/m1/s1
• InChIKey: VBUWWPDRGKIRNH-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223996
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5003133
• LogD (pH = 7.4): -0.31855944
• Log P: 1.5149999
• 摩尔折射率: 120.5493 cm^3
• 极化性: 42.477333 Å^3
• 极化表面积: 57.42 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: 1
• Log P: 1.64
• LOG S: -2.65
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6