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

• ChemBase编号: 825655
• 分子式: C29H37N5O3S
• 平均质量: 535.70078
• 单一同位素质量: 535.26171107
• SMILES: c1(nc(c2c(OC)cccc2)ccc1C(=O)NCc1nc(sc1)C)N1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)c1nc(ccc1C(=O)NCc1csc(n1)C)c1ccccc1OC
• InChI: InChI=1S/C29H37N5O3S/c1-20-31-22(19-38-20)16-30-29(36)25-9-10-26(24-7-3-4-8-27(24)37-2)32-28(25)33-14-11-23(12-15-33)34-13-5-6-21(17-34)18-35/h3-4,7-10,19,21,23,35H,5-6,11-18H2,1-2H3,(H,30,36)
• InChIKey: WCAGBXBJBDRYBJ-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-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}-6-(2-methoxyphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-3-carboxamide
• 别名: 2-[3-(hydroxymethyl)-1,4'-bipiperidin-1'-yl]-6-(2-methoxyphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.012741
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.53203034
• LogD (pH = 7.4): 0.80786335
• Log P: 2.8426213
• 摩尔折射率: 151.4798 cm^3
• 极化性: 58.785255 Å^3
• 极化表面积: 90.82 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: 2
• Log P: 3.29
• LOG S: -6.5
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 7