2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-6-(2-methoxyphenyl)-N-(1,2-oxazol-3-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 503972
• 分子式: C28H35N5O4
• 平均质量: 505.6086
• 单一同位素质量: 505.26890463
• SMILES: c1(nc(c2c(OC)cccc2)ccc1C(=O)NCc1nocc1)N1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)c1nc(ccc1C(=O)NCc1nocc1)c1ccccc1OC
• InChI: InChI=1S/C28H35N5O4/c1-36-26-7-3-2-6-23(26)25-9-8-24(28(35)29-17-21-12-16-37-31-21)27(30-25)32-14-10-22(11-15-32)33-13-4-5-20(18-33)19-34/h2-3,6-9,12,16,20,22,34H,4-5,10-11,13-15,17-19H2,1H3,(H,29,35)
• InChIKey: QPNPYCIGGIETPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-6-(2-methoxyphenyl)-N-(1,2-oxazol-3-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-6-(2-methoxyphenyl)-N-(1,2-oxazol-3-ylmethyl)pyridine-3-carboxamide
• 别名: 2-[3-(hydroxymethyl)-1,4'-bipiperidin-1'-yl]-N-(3-isoxazolylmethyl)-6-(2-methoxyphenyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.945074
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.9483485
• LogD (pH = 7.4): 0.39056504
• Log P: 2.4253092
• 摩尔折射率: 143.2727 cm^3
• 极化性: 55.234882 Å^3
• 极化表面积: 103.96 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: 2
• Log P: 2.42
• LOG S: -5.45
• 极化表面积: 103.96 Å^2
• 可自由旋转的化学键: 7