4-[(6-methylpyridin-3-yl)oxy]-N-[(1R,2S)-2-phenylcyclopropyl]piperidine-4-carboxamide

• ChemBase编号: 752861
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)NC(=O)C1(Oc2cnc(cc2)C)CCNCC1
• Canonical SMILES: Cc1ccc(cn1)OC1(CCNCC1)C(=O)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C21H25N3O2/c1-15-7-8-17(14-23-15)26-21(9-11-22-12-10-21)20(25)24-19-13-18(19)16-5-3-2-4-6-16/h2-8,14,18-19,22H,9-13H2,1H3,(H,24,25)/t18-,19+/m0/s1
• InChIKey: QOHAZYOTXRMBOT-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-methylpyridin-3-yl)oxy]-N-[(1R,2S)-2-phenylcyclopropyl]piperidine-4-carboxamide
• IUPAC传统名: 4-[(6-methylpyridin-3-yl)oxy]-N-[(1R,2S)-2-phenylcyclopropyl]piperidine-4-carboxamide
• 别名: 4-[(6-methylpyridin-3-yl)oxy]-N-[(1R*,2S*)-2-phenylcyclopropyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.854558
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9254546
• LogD (pH = 7.4): -0.7193847
• Log P: 1.4602357
• 摩尔折射率: 99.7333 cm^3
• 极化性: 39.316956 Å^3
• 极化表面积: 63.25 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: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.26
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5