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

• ChemBase编号: 540904
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: N1(c2ncc(C(=O)N3CCC(Cn4nccc4)CC3)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)Cn1cccn1
• InChI: InChI=1S/C21H29N5O2/c1-16-13-25(14-17(2)28-16)20-5-4-19(12-22-20)21(27)24-10-6-18(7-11-24)15-26-9-3-8-23-26/h3-5,8-9,12,16-18H,6-7,10-11,13-15H2,1-2H3/t16-,17+
• InChIKey: RNUBRTOKYKKVRZ-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-{5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-{5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-yl}morpholine
• 别名: (2R*,6S*)-2,6-dimethyl-4-(5-{[4-(1H-pyrazol-1-ylmethyl)-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): 1.9903759
• LogD (pH = 7.4): 2.0679686
• Log P: 2.06906
• 摩尔折射率: 120.6695 cm^3
• 极化性: 41.06997 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.66
• LOG S: -5.06
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4