(3S,4S)-1-(1H-imidazol-2-ylmethyl)-4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}pyrrolidin-3-ol

• ChemBase编号: 678603
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: [C@@H]1(N2CCC(CC2)CCn2nccc2)[C@H](CN(C1)Cc1ncc[nH]1)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCC(CC1)CCn1cccn1)Cc1[nH]ccn1
• InChI: InChI=1S/C18H28N6O/c25-17-13-22(14-18-19-6-7-20-18)12-16(17)23-9-2-15(3-10-23)4-11-24-8-1-5-21-24/h1,5-8,15-17,25H,2-4,9-14H2,(H,19,20)/t16-,17-/m0/s1
• InChIKey: KJOFFDVENCBBEQ-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(1H-imidazol-2-ylmethyl)-4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(1H-imidazol-2-ylmethyl)-4-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(1H-imidazol-2-ylmethyl)-4-{4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 12.6068945
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.472396
• LogD (pH = 7.4): -1.388492
• Log P: 0.21084894
• 摩尔折射率: 108.4857 cm^3
• 极化性: 37.779438 Å^3
• 极化表面积: 73.21 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: 5
• 质子供体: 2
• Log P: -0.23
• LOG S: -1.82
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 6