(3R,5R)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 791867
• 分子式: C17H27N5O4
• 平均质量: 365.42738
• 单一同位素质量: 365.20630437
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)NCc2n[nH]c(c2)COC)CNC1)N1CCOCC1
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)[C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C17H27N5O4/c1-25-11-15-7-14(20-21-15)10-19-16(23)12-6-13(9-18-8-12)17(24)22-2-4-26-5-3-22/h7,12-13,18H,2-6,8-11H2,1H3,(H,19,23)(H,20,21)/t12-,13-/m1/s1
• InChIKey: DQSJZIPZDSWBFW-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.77706
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.875732
• LogD (pH = 7.4): -3.3995986
• Log P: -1.840659
• 摩尔折射率: 95.6386 cm^3
• 极化性: 36.866703 Å^3
• 极化表面积: 108.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.88
• LOG S: -1.57
• 极化表面积: 108.58 Å^2
• 可自由旋转的化学键: 6