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

• ChemBase编号: 586560
• 分子式: C30H38N4O3S
• 平均质量: 534.71272
• 单一同位素质量: 534.2664621
• SMILES: c1(c(C(=O)N(Cc2occc2)C)ccc(n1)c1ccc(SC)cc1)N1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)c1nc(ccc1C(=O)N(Cc1ccco1)C)c1ccc(cc1)SC
• InChI: InChI=1S/C30H38N4O3S/c1-32(20-25-6-4-18-37-25)30(36)27-11-12-28(23-7-9-26(38-2)10-8-23)31-29(27)33-16-13-24(14-17-33)34-15-3-5-22(19-34)21-35/h4,6-12,18,22,24,35H,3,5,13-17,19-21H2,1-2H3
• InChIKey: RUCCHBOZRKKLHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.431449
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6498863
• LogD (pH = 7.4): 2.0092516
• Log P: 4.049103
• 摩尔折射率: 155.9362 cm^3
• 极化性: 60.3254 Å^3
• 极化表面积: 73.05 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: 5
• 质子供体: 1
• Log P: 4.34
• LOG S: -6.68
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 7