1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 316566
• 分子式: C25H30N4O2S
• 平均质量: 450.5963
• 单一同位素质量: 450.20894722
• SMILES: c1(ncc(s1)CN1CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1)N(C)C
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C25H30N4O2S/c1-28(2)25-26-15-23(32-25)17-29-13-5-7-20(16-29)24(30)27-21-11-9-18(10-12-21)19-6-4-8-22(14-19)31-3/h4,6,8-12,14-15,20H,5,7,13,16-17H2,1-3H3,(H,27,30)
• InChIKey: UREGFVWYXNOKMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-(3'-methoxy-4-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.922806
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9401374
• LogD (pH = 7.4): 3.7122715
• Log P: 4.651043
• 摩尔折射率: 131.5997 cm^3
• 极化性: 50.86124 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 4.75
• LOG S: -5.72
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5