3-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase编号: 862699
• 分子式: C22H32N4O2S
• 平均质量: 416.58008
• 单一同位素质量: 416.22459728
• SMILES: c1(ncc(s1)CN1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1)N(C)C
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C22H32N4O2S/c1-25(2)22-24-14-20(29-22)16-26-11-5-7-17(15-26)9-10-21(27)23-13-18-6-4-8-19(12-18)28-3/h4,6,8,12,14,17H,5,7,9-11,13,15-16H2,1-3H3,(H,23,27)
• InChIKey: IZBICCOGCANHEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)-N-[(3-methoxyphenyl)methyl]propanamide
• 别名: 3-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)-N-(3-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.254565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.53844446
• LogD (pH = 7.4): 2.3095548
• Log P: 3.2659385
• 摩尔折射率: 118.7708 cm^3
• 极化性: 45.449608 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.32
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7