(2R,6S)-2,6-dimethyl-4-(5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)morpholine

• ChemBase编号: 643884
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: N1(c2ncc(C(=O)N3CCC(CC3)CCn3nccc3)cc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C22H31N5O2/c1-17-15-26(16-18(2)29-17)21-5-4-20(14-23-21)22(28)25-11-6-19(7-12-25)8-13-27-10-3-9-24-27/h3-5,9-10,14,17-19H,6-8,11-13,15-16H2,1-2H3/t17-,18+
• InChIKey: JDGAGRKYRIIPCU-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-(5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-(5-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)morpholine
• 别名: (2R*,6S*)-2,6-dimethyl-4-[5-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2-pyridinyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.35699
• LogD (pH = 7.4): 2.4345837
• Log P: 2.435675
• 摩尔折射率: 125.3475 cm^3
• 极化性: 42.908123 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -5.57
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5