(3R,5S)-5-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrrolidin-3-ol

• ChemBase编号: 567671
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(c(ncc1)C1CCN(C(=O)[C@H]2NC[C@@H](C2)O)CC1)Cc1cnccc1
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H25N5O2/c25-16-10-17(22-12-16)19(26)23-7-3-15(4-8-23)18-21-6-9-24(18)13-14-2-1-5-20-11-14/h1-2,5-6,9,11,15-17,22,25H,3-4,7-8,10,12-13H2/t16-,17+/m1/s1
• InChIKey: JLJAIVBDQYUYIP-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrrolidin-3-ol
• IUPAC传统名: (3R,5S)-5-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyrrolidin-3-ol
• 别名: (3R,5S)-5-({4-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.826189
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.524488
• LogD (pH = 7.4): -2.3650765
• Log P: -0.59965587
• 摩尔折射率: 97.5419 cm^3
• 极化性: 37.92105 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.4
• LOG S: -0.61
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4