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

• ChemBase编号: 450632
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: N1(C2CCN(Cc3sc(c4n[nH]cc4)cc3)CC2)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)Cc1ccc(s1)c1cc[nH]n1
• InChI: InChI=1S/C19H28N4OS/c1-14-11-23(12-15(2)24-14)16-6-9-22(10-7-16)13-17-3-4-19(25-17)18-5-8-20-21-18/h3-5,8,14-16H,6-7,9-13H2,1-2H3,(H,20,21)/t14-,15+
• InChIKey: RINJCNRQIPIDPK-GASCZTMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.381214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4933406
• LogD (pH = 7.4): 1.026696
• Log P: 2.8029454
• 摩尔折射率: 103.0895 cm^3
• 极化性: 41.143547 Å^3
• 极化表面积: 44.39 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: 1
• Log P: 2.51
• LOG S: -2.96
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4