(3S,4S)-4-[4-(hydroxymethyl)piperidin-1-yl]-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 428148
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c1(sc(cc1)CN1C[C@H](N2CCC(CC2)CO)[C@H](C1)O)c1n[nH]cc1
• Canonical SMILES: OCC1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1ccc(s1)c1cc[nH]n1
• InChI: InChI=1S/C18H26N4O2S/c23-12-13-4-7-22(8-5-13)16-10-21(11-17(16)24)9-14-1-2-18(25-14)15-3-6-19-20-15/h1-3,6,13,16-17,23-24H,4-5,7-12H2,(H,19,20)/t16-,17-/m0/s1
• InChIKey: WIIPEPIOOOMKKK-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-[4-(hydroxymethyl)piperidin-1-yl]-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-[4-(hydroxymethyl)piperidin-1-yl]-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-[4-(hydroxymethyl)-1-piperidinyl]-1-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.957416
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9481016
• LogD (pH = 7.4): -0.22281045
• Log P: 1.2167017
• 摩尔折射率: 99.9514 cm^3
• 极化性: 39.842434 Å^3
• 极化表面积: 75.62 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: 3
• Log P: 0.17
• LOG S: -0.98
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 5