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

• ChemBase编号: 417155
• 分子式: C17H28N6O3
• 平均质量: 364.44262
• 单一同位素质量: 364.22228879
• SMILES: n1c(n(nc1C)CCNC(=O)[C@@H]1C[C@H](C(=O)N2CCOCC2)CNC1)C
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCCn1nc(nc1C)C
• InChI: InChI=1S/C17H28N6O3/c1-12-20-13(2)23(21-12)4-3-19-16(24)14-9-15(11-18-10-14)17(25)22-5-7-26-8-6-22/h14-15,18H,3-11H2,1-2H3,(H,19,24)/t14-,15+/m1/s1
• InChIKey: QSCCCSZYOOXVMQ-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.358453
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.6813946
• LogD (pH = 7.4): -3.1321983
• Log P: -1.5710162
• 摩尔折射率: 107.6478 cm^3
• 极化性: 36.97662 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: -1.77
• LOG S: -1.66
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5