(2R,6S)-4-[6-(3-chlorophenyl)-3-(4-ethylpiperazine-1-carbonyl)pyridin-2-yl]-2,6-dimethylmorpholine

• ChemBase编号: 772219
• 分子式: C24H31ClN4O2
• 平均质量: 442.98154
• 单一同位素质量: 442.21355393
• SMILES: c1(c(C(=O)N2CCN(CC2)CC)ccc(n1)c1cc(Cl)ccc1)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1ccc(nc1N1C[C@H](C)O[C@@H](C1)C)c1cccc(c1)Cl
• InChI: InChI=1S/C24H31ClN4O2/c1-4-27-10-12-28(13-11-27)24(30)21-8-9-22(19-6-5-7-20(25)14-19)26-23(21)29-15-17(2)31-18(3)16-29/h5-9,14,17-18H,4,10-13,15-16H2,1-3H3/t17-,18+
• InChIKey: QZKLRWDDEJJPIB-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-[6-(3-chlorophenyl)-3-(4-ethylpiperazine-1-carbonyl)pyridin-2-yl]-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-[6-(3-chlorophenyl)-3-(4-ethylpiperazine-1-carbonyl)pyridin-2-yl]-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-{6-(3-chlorophenyl)-3-[(4-ethyl-1-piperazinyl)carbonyl]-2-pyridinyl}-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6702857
• LogD (pH = 7.4): 4.0631237
• Log P: 4.211765
• 摩尔折射率: 125.7948 cm^3
• 极化性: 49.074028 Å^3
• 极化表面积: 48.91 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: 5.38
• LOG S: -4.92
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3