(3R,5S)-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 330216
• 分子式: C16H26N6O3
• 平均质量: 350.41604
• 单一同位素质量: 350.20663872
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCc2n(cnn2)C)CNC1)N1CCOCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCCc1nncn1C
• InChI: InChI=1S/C16H26N6O3/c1-21-11-19-20-14(21)2-3-18-15(23)12-8-13(10-17-9-12)16(24)22-4-6-25-7-5-22/h11-13,17H,2-10H2,1H3,(H,18,23)/t12-,13+/m1/s1
• InChIKey: JRAMQFFIKDNIIQ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5S*)-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.401457
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.602372
• LogD (pH = 7.4): -4.1261024
• Log P: -2.5671592
• 摩尔折射率: 93.1229 cm^3
• 极化性: 35.229927 Å^3
• 极化表面积: 101.38 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: 6
• 质子供体: 2
• Log P: -2.03
• LOG S: -1.33
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5