N-[1-(2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]-3-methyl-1H-pyrazol-1-yl}ethyl)piperidin-4-yl]acetamide

• ChemBase编号: 617067
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(c(nn(c1)CCN1CCC(NC(=O)C)CC1)C)CN1[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)NC1CCN(CC1)CCn1cc(c(n1)C)CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C20H33N5O/c1-15-18(13-24-12-17-3-4-20(24)11-17)14-25(22-15)10-9-23-7-5-19(6-8-23)21-16(2)26/h14,17,19-20H,3-13H2,1-2H3,(H,21,26)/t17-,20-/m0/s1
• InChIKey: PRTKLHYIXMARCO-PXNSSMCTSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]-3-methyl-1H-pyrazol-1-yl}ethyl)piperidin-4-yl]acetamide
• IUPAC传统名: N-[1-(2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]-3-methylpyrazol-1-yl}ethyl)piperidin-4-yl]acetamide
• 别名: N-[1-(2-{4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylmethyl]-3-methyl-1H-pyrazol-1-yl}ethyl)piperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.398353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.357621
• LogD (pH = 7.4): -1.9668885
• Log P: 0.3241149
• 摩尔折射率: 115.4925 cm^3
• 极化性: 40.353287 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.12
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6