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

• ChemBase编号: 492745
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)N2CCOCC2)CNC1)N1CCC(c2n[nH]cc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]cc1)[C@H]1CNC[C@H](C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H29N5O3/c25-18(23-5-2-14(3-6-23)17-1-4-21-22-17)15-11-16(13-20-12-15)19(26)24-7-9-27-10-8-24/h1,4,14-16,20H,2-3,5-13H2,(H,21,22)/t15-,16+/m1/s1
• InChIKey: XIRBRCLSMFQBTH-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.357475
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8526332
• LogD (pH = 7.4): -2.3762388
• Log P: -0.81763345
• 摩尔折射率: 101.388 cm^3
• 极化性: 39.0929 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: -0.09
• LOG S: -3.17
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3