(2R,6S)-4-{4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl}-2,6-dimethylmorpholine

• ChemBase编号: 352022
• 分子式: C21H27ClN4O
• 平均质量: 386.91828
• 单一同位素质量: 386.18733918
• SMILES: c1(N2C[C@@H](O[C@@H](C2)C)C)nc(C2(c3c(Cl)cccc3)CCNCC2)ccn1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)c1nccc(n1)C1(CCNCC1)c1ccccc1Cl
• InChI: InChI=1S/C21H27ClN4O/c1-15-13-26(14-16(2)27-15)20-24-10-7-19(25-20)21(8-11-23-12-9-21)17-5-3-4-6-18(17)22/h3-7,10,15-16,23H,8-9,11-14H2,1-2H3/t15-,16+
• InChIKey: DUDQETZXCLEIIB-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-{4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl}-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-{4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl}-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-{4-[4-(2-chlorophenyl)-4-piperidinyl]-2-pyrimidinyl}-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.76702785
• LogD (pH = 7.4): 1.5713371
• Log P: 3.980026
• 摩尔折射率: 119.9273 cm^3
• 极化性: 42.07324 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.13
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3