N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1-ethylpiperidin-4-yl)pyrrolidin-3-yl]pyridine-4-carboxamide

• ChemBase编号: 863018
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ccncc2)C1)C1CCN(CC1)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)CC)NC(=O)c1ccncc1
• InChI: InChI=1S/C20H31N5O2/c1-3-22-20(27)18-13-16(23-19(26)15-5-9-21-10-6-15)14-25(18)17-7-11-24(4-2)12-8-17/h5-6,9-10,16-18H,3-4,7-8,11-14H2,1-2H3,(H,22,27)(H,23,26)/t16-,18-/m0/s1
• InChIKey: QVEPGGLRUOVLOT-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1-ethylpiperidin-4-yl)pyrrolidin-3-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1-ethylpiperidin-4-yl)pyrrolidin-3-yl]pyridine-4-carboxamide
• 别名: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(1-ethylpiperidin-4-yl)pyrrolidin-3-yl]isonicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.219968
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.110651
• LogD (pH = 7.4): -2.234982
• Log P: -0.35616878
• 摩尔折射率: 105.959 cm^3
• 极化性: 40.85328 Å^3
• 极化表面积: 77.57 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: -0.18
• LOG S: -3.08
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6