(2R,6S)-2,6-dimethyl-4-{1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}morpholine

• ChemBase编号: 442563
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C)C)C
• InChI: InChI=1S/C20H34N4O2/c1-14(2)10-17-11-19(22(5)21-17)20(25)23-8-6-18(7-9-23)24-12-15(3)26-16(4)13-24/h11,14-16,18H,6-10,12-13H2,1-5H3/t15-,16+
• InChIKey: GNFVKDCEILBMFH-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-{1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-{1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperidin-4-yl}morpholine
• 别名: (2R*,6S*)-4-{1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6517323
• LogD (pH = 7.4): 1.1134539
• Log P: 1.8240489
• 摩尔折射率: 115.4419 cm^3
• 极化性: 40.045273 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.68
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4