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

• ChemBase编号: 330276
• 分子式: C30H43N5O3
• 平均质量: 521.69412
• 单一同位素质量: 521.33659026
• SMILES: c1(c(C(=O)N2CCC(N3CCN(CC3)CC)CC2)ccc(n1)c1c(OC)cccc1)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)c1ccccc1OC
• InChI: InChI=1S/C30H43N5O3/c1-5-32-16-18-33(19-17-32)24-12-14-34(15-13-24)30(36)26-10-11-27(25-8-6-7-9-28(25)37-4)31-29(26)35-20-22(2)38-23(3)21-35/h6-11,22-24H,5,12-21H2,1-4H3/t22-,23+
• InChIKey: MVRMXOCBASIKPJ-ZRZAMGCNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.41958728
• LogD (pH = 7.4): 2.1248078
• Log P: 3.4768548
• 摩尔折射率: 152.9043 cm^3
• 极化性: 59.747536 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.67
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4