4-(4-{[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 388571
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1n(cc(n1)CN1[C@@H](CO)CCC1)C1CCN(C(=O)Nc2ccccc2)CC1
• Canonical SMILES: OC[C@H]1CCCN1Cc1nnn(c1)C1CCN(CC1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H28N6O2/c27-15-19-7-4-10-25(19)13-17-14-26(23-22-17)18-8-11-24(12-9-18)20(28)21-16-5-2-1-3-6-16/h1-3,5-6,14,18-19,27H,4,7-13,15H2,(H,21,28)/t19-/m1/s1
• InChIKey: FJBYETMYLQYNTH-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-(4-{[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-1,2,3-triazol-1-yl)-N-phenylpiperidine-1-carboxamide
• 别名: 4-(4-{[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)-N-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.415242
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6511279
• LogD (pH = 7.4): 0.79449815
• Log P: 0.9799607
• 摩尔折射率: 119.6965 cm^3
• 极化性: 40.984188 Å^3
• 极化表面积: 86.52 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: 2
• Log P: -0.17
• LOG S: -3.17
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 5