[(3R,4R)-4-(piperidin-1-ylmethyl)-1-(pyridine-4-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 552235
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(=O)c2ccncc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1ccncc1
• InChI: InChI=1S/C17H25N3O2/c21-13-16-12-20(17(22)14-4-6-18-7-5-14)11-15(16)10-19-8-2-1-3-9-19/h4-7,15-16,21H,1-3,8-13H2/t15-,16-/m1/s1
• InChIKey: MPVJOXHQDAZIKK-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-(pyridine-4-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-(pyridine-4-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-isonicotinoyl-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.364206
• LogD (pH = 7.4): -1.9226933
• Log P: -0.04182218
• 摩尔折射率: 86.7857 cm^3
• 极化性: 33.210308 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.2
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4