1-[4-(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 430500
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: n1n(cc(n1)CN1C[C@@H](CC1)O)C1CCN(C(=O)Cc2cscc2)CC1
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1nnn(c1)C1CCN(CC1)C(=O)Cc1cscc1
• InChI: InChI=1S/C18H25N5O2S/c24-17-3-5-21(12-17)10-15-11-23(20-19-15)16-1-6-22(7-2-16)18(25)9-14-4-8-26-13-14/h4,8,11,13,16-17,24H,1-3,5-7,9-10,12H2/t17-/m1/s1
• InChIKey: PJPJKWBWVPVFGA-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(thiophen-3-yl)ethanone
• 别名: (3R)-1-({1-[1-(3-thienylacetyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.846585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1070297
• LogD (pH = 7.4): 0.080925204
• Log P: 0.16968077
• 摩尔折射率: 111.7478 cm^3
• 极化性: 38.540596 Å^3
• 极化表面积: 74.49 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: 0.73
• LOG S: -2.56
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5