(2R,6S)-2,6-dimethyl-4-(1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-4-yl)morpholine

• ChemBase编号: 745856
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: N1(C2CCN(Cc3nc(ncc3)C(C)C)CC2)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C19H32N4O/c1-14(2)19-20-8-5-17(21-19)13-22-9-6-18(7-10-22)23-11-15(3)24-16(4)12-23/h5,8,14-16,18H,6-7,9-13H2,1-4H3/t15-,16+
• InChIKey: MQTIQMXFMNSGID-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-(1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-4-yl)morpholine
• IUPAC传统名: (2R,6S)-4-{1-[(2-isopropylpyrimidin-4-yl)methyl]piperidin-4-yl}-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-{1-[(2-isopropyl-4-pyrimidinyl)methyl]-4-piperidinyl}-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8538139
• LogD (pH = 7.4): 1.1290966
• Log P: 2.3940063
• 摩尔折射率: 97.9318 cm^3
• 极化性: 38.372746 Å^3
• 极化表面积: 41.49 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: 1.29
• LOG S: -1.72
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4