N-cyclopropyl-2-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}pyridine-4-carboxamide

• ChemBase编号: 768688
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C2CCN(c3cc(C(=O)NC4CC4)ccn3)CC2)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C20H30N4O2/c1-14-12-24(13-15(2)26-14)18-6-9-23(10-7-18)19-11-16(5-8-21-19)20(25)22-17-3-4-17/h5,8,11,14-15,17-18H,3-4,6-7,9-10,12-13H2,1-2H3,(H,22,25)/t14-,15+
• InChIKey: IABPOIHQNQCTFX-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-{4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}isonicotinamide

理论计算性质

JChem

• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.41286
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8800029
• LogD (pH = 7.4): 0.9194311
• Log P: 1.6394114
• 摩尔折射率: 103.1927 cm^3
• 极化性: 39.220474 Å^3

Provided by Chembridge

• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: -0.81
• LOG S: -2.43