4-[(3S,5R)-5-[4-(4-methyl-1H-pyrazol-3-yl)piperidine-1-carbonyl]piperidine-3-carbonyl]morpholine

• ChemBase编号: 787204
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)N2CCOCC2)CNC1)N1CCC(c2n[nH]cc2C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]cc1C)[C@H]1CNC[C@H](C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H31N5O3/c1-14-11-22-23-18(14)15-2-4-24(5-3-15)19(26)16-10-17(13-21-12-16)20(27)25-6-8-28-9-7-25/h11,15-17,21H,2-10,12-13H2,1H3,(H,22,23)/t16-,17+/m1/s1
• InChIKey: RAGSHWOGXYKAIG-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.700509
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3392038
• LogD (pH = 7.4): -1.8628173
• Log P: -0.3042121
• 摩尔折射率: 106.4292 cm^3
• 极化性: 40.851982 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.36
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3