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

• ChemBase编号: 589054
• 分子式: C29H40ClN5O2
• 平均质量: 526.1132
• 单一同位素质量: 525.28705323
• SMILES: c1(c(C(=O)N2CCC(N3CCN(CC3)CC)CC2)ccc(n1)c1cc(Cl)ccc1)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)C(=O)c1ccc(nc1N1C[C@H](C)O[C@@H](C1)C)c1cccc(c1)Cl
• InChI: InChI=1S/C29H40ClN5O2/c1-4-32-14-16-33(17-15-32)25-10-12-34(13-11-25)29(36)26-8-9-27(23-6-5-7-24(30)18-23)31-28(26)35-19-21(2)37-22(3)20-35/h5-9,18,21-22,25H,4,10-17,19-20H2,1-3H3/t21-,22+
• InChIKey: DGNXJBATIHMTCR-SZPZYZBQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1520799
• LogD (pH = 7.4): 2.884175
• Log P: 4.2385707
• 摩尔折射率: 151.2459 cm^3
• 极化性: 59.08317 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.68
• LOG S: -4.99
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4