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

• ChemBase编号: 435061
• 分子式: C25H35N3O3S
• 平均质量: 457.6287
• 单一同位素质量: 457.239913
• SMILES: c1(nc(sc1)C)C(=O)N1CCC(C(N(C(=O)CC(C)C)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)CC(C)C)C)C1CCN(CC1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C25H35N3O3S/c1-17(2)13-24(29)27(4)23(15-19-7-6-8-21(14-19)31-5)20-9-11-28(12-10-20)25(30)22-16-32-18(3)26-22/h6-8,14,16-17,20,23H,9-13,15H2,1-5H3
• InChIKey: IRCUEVGCNRMAAL-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,3-dimethylbutanamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]ethyl]-N,3-dimethylbutanamide
• 别名: N-(2-(3-methoxyphenyl)-1-{1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-4-piperidinyl}ethyl)-N,3-dimethylbutanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5005977
• LogD (pH = 7.4): 3.500601
• Log P: 3.500601
• 摩尔折射率: 128.0247 cm^3
• 极化性: 49.250835 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -5.47
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6