N-[2-(3-methoxyphenyl)-1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 488456
• 分子式: C25H29N3O4S
• 平均质量: 467.58046
• 单一同位素质量: 467.18787742
• SMILES: c1(nc(sc1)C)C(=O)N1CCC(C(N(C(=O)c2occc2)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C25H29N3O4S/c1-17-26-21(16-33-17)24(29)28-11-9-19(10-12-28)22(15-18-6-4-7-20(14-18)31-3)27(2)25(30)23-8-5-13-32-23/h4-8,13-14,16,19,22H,9-12,15H2,1-3H3
• InChIKey: VELPVSSYINRIKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]ethyl]-N-methylfuran-2-carboxamide
• 别名: N-(2-(3-methoxyphenyl)-1-{1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-4-piperidinyl}ethyl)-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9828956
• LogD (pH = 7.4): 2.9828985
• Log P: 2.9828985
• 摩尔折射率: 127.3096 cm^3
• 极化性: 48.16787 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.9
• LOG S: -4.25
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6