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

• ChemBase编号: 538422
• 分子式: C29H37N5O3S
• 平均质量: 535.70078
• 单一同位素质量: 535.26171107
• SMILES: c1(c(C(=O)N(Cc2nocc2)C)ccc(n1)c1ccc(SC)cc1)N1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)c1nc(ccc1C(=O)N(Cc1nocc1)C)c1ccc(cc1)SC
• InChI: InChI=1S/C29H37N5O3S/c1-32(19-23-13-17-37-31-23)29(36)26-9-10-27(22-5-7-25(38-2)8-6-22)30-28(26)33-15-11-24(12-16-33)34-14-3-4-21(18-34)20-35/h5-10,13,17,21,24,35H,3-4,11-12,14-16,18-20H2,1-2H3
• InChIKey: JXSWESCRNZXKLT-UHFFFAOYSA-N

名称和登记号

名称

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

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): 0.03564779
• LogD (pH = 7.4): 1.3950124
• Log P: 3.4348736
• 摩尔折射率: 154.4651 cm^3
• 极化性: 59.437775 Å^3
• 极化表面积: 85.94 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: 6
• 质子供体: 1
• Log P: 3.14
• LOG S: -6.17
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 7