N-[(3R,5S)-5-[4-(pyridin-4-yl)piperazine-1-carbonyl]pyrrolidin-3-yl]benzamide

• ChemBase编号: 760363
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C(=O)(N1CCN(c2ccncc2)CC1)[C@H]1NC[C@H](NC(=O)c2ccccc2)C1
• Canonical SMILES: O=C([C@H]1NC[C@@H](C1)NC(=O)c1ccccc1)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C21H25N5O2/c27-20(16-4-2-1-3-5-16)24-17-14-19(23-15-17)21(28)26-12-10-25(11-13-26)18-6-8-22-9-7-18/h1-9,17,19,23H,10-15H2,(H,24,27)/t17-,19+/m1/s1
• InChIKey: HUUCLNORTIRTQL-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-[4-(pyridin-4-yl)piperazine-1-carbonyl]pyrrolidin-3-yl]benzamide
• IUPAC传统名: N-[(3R,5S)-5-[4-(pyridin-4-yl)piperazine-1-carbonyl]pyrrolidin-3-yl]benzamide
• 别名: N-{(3R,5S)-5-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]pyrrolidin-3-yl}benzamide

理论计算性质

JChem

• Acid pKa: 15.079627
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5394614
• LogD (pH = 7.4): -1.9208217
• Log P: 0.4822771
• 摩尔折射率: 107.1613 cm^3
• 极化性: 40.84748 Å^3
• 极化表面积: 77.57 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: 2
• Log P: 0.31
• LOG S: -3.54
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 4