(1-{1-[6-(2-methoxyphenyl)-3-(thiomorpholine-4-carbonyl)pyridin-2-yl]piperidin-4-yl}piperidin-3-yl)methanol

• ChemBase编号: 359167
• 分子式: C28H38N4O3S
• 平均质量: 510.69132
• 单一同位素质量: 510.2664621
• SMILES: c1(c(C(=O)N2CCSCC2)ccc(n1)c1c(OC)cccc1)N1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)c1nc(ccc1C(=O)N1CCSCC1)c1ccccc1OC
• InChI: InChI=1S/C28H38N4O3S/c1-35-26-7-3-2-6-23(26)25-9-8-24(28(34)31-15-17-36-18-16-31)27(29-25)30-13-10-22(11-14-30)32-12-4-5-21(19-32)20-33/h2-3,6-9,21-22,33H,4-5,10-20H2,1H3
• InChIKey: NOURTIMHIMPKMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[6-(2-methoxyphenyl)-3-(thiomorpholine-4-carbonyl)pyridin-2-yl]piperidin-4-yl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{1-[6-(2-methoxyphenyl)-3-(thiomorpholine-4-carbonyl)pyridin-2-yl]piperidin-4-yl}piperidin-3-yl)methanol
• 别名: {1'-[6-(2-methoxyphenyl)-3-(4-thiomorpholinylcarbonyl)-2-pyridinyl]-1,4'-bipiperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.431449
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5337331
• LogD (pH = 7.4): 0.80552304
• Log P: 2.8396535
• 摩尔折射率: 147.9971 cm^3
• 极化性: 57.521378 Å^3
• 极化表面积: 69.14 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: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -5.44
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 5