(2R,6S)-4-{1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2,6-dimethylmorpholine

• ChemBase编号: 703314
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CCC(N2C[C@H](O[C@H](C2)C)C)CC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C19H32N4O/c1-14-11-23(12-15(2)24-14)18-6-8-22(9-7-18)13-17-10-20-21(3)19(17)16-4-5-16/h10,14-16,18H,4-9,11-13H2,1-3H3/t14-,15+
• InChIKey: YPUFNZDWFPYESQ-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-{1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-{1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]piperidin-4-yl}-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-{1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-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): -2.611042
• LogD (pH = 7.4): 0.004727186
• Log P: 1.607289
• 摩尔折射率: 109.2104 cm^3
• 极化性: 37.996315 Å^3
• 极化表面积: 33.53 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: 1.68
• LOG S: -2.05
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4