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

• ChemBase编号: 769160
• 分子式: C15H24N6O3
• 平均质量: 336.38946
• 单一同位素质量: 336.19098866
• SMILES: n1c(n[nH]c1C)CNC(=O)[C@@H]1C[C@H](C(=O)N2CCOCC2)CNC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C15H24N6O3/c1-10-18-13(20-19-10)9-17-14(22)11-6-12(8-16-7-11)15(23)21-2-4-24-5-3-21/h11-12,16H,2-9H2,1H3,(H,17,22)(H,18,19,20)/t11-,12+/m1/s1
• InChIKey: BDJDVJCORPAWDL-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.303846
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.8246083
• LogD (pH = 7.4): -3.282486
• Log P: -2.259454
• 摩尔折射率: 87.8417 cm^3
• 极化性: 33.39375 Å^3
• 极化表面积: 112.24 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: 6
• 质子供体: 3
• Log P: -2.06
• LOG S: -1.2
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 4