ethyl 4-(2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-6-(2-methoxyphenyl)pyridine-3-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 468178
• 分子式: C31H43N5O5
• 平均质量: 565.70362
• 单一同位素质量: 565.3264195
• SMILES: c1(c(C(=O)N2CCN(C(=O)OCC)CC2)ccc(n1)c1c(OC)cccc1)N1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(nc1N1CCC(CC1)N1CCCC(C1)CO)c1ccccc1OC
• InChI: InChI=1S/C31H43N5O5/c1-3-41-31(39)35-19-17-34(18-20-35)30(38)26-10-11-27(25-8-4-5-9-28(25)40-2)32-29(26)33-15-12-24(13-16-33)36-14-6-7-23(21-36)22-37/h4-5,8-11,23-24,37H,3,6-7,12-22H2,1-2H3
• InChIKey: NSBBDIKZRWHEIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-6-(2-methoxyphenyl)pyridine-3-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-6-(2-methoxyphenyl)pyridine-3-carbonyl)piperazine-1-carboxylate
• 别名: ethyl 4-{[2-[3-(hydroxymethyl)-1,4'-bipiperidin-1'-yl]-6-(2-methoxyphenyl)-3-pyridinyl]carbonyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.431449
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8447697
• LogD (pH = 7.4): 0.4945004
• Log P: 2.5286078
• 摩尔折射率: 159.3305 cm^3
• 极化性: 61.885414 Å^3
• 极化表面积: 98.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.3
• LOG S: -6.39
• 极化表面积: 98.68 Å^2
• 可自由旋转的化学键: 5