N-[(3-chlorophenyl)methyl]-3-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 729250
• 分子式: C21H29ClN4OS
• 平均质量: 420.99916
• 单一同位素质量: 420.17506025
• SMILES: c1(ncc(s1)CN1CCC(CCC(=O)NCc2cc(Cl)ccc2)CC1)N(C)C
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C21H29ClN4OS/c1-25(2)21-24-14-19(28-21)15-26-10-8-16(9-11-26)6-7-20(27)23-13-17-4-3-5-18(22)12-17/h3-5,12,14,16H,6-11,13,15H2,1-2H3,(H,23,27)
• InChIKey: JQYLWLUNGVTBPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-3-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-3-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)propanamide
• 别名: N-(3-chlorobenzyl)-3-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.837887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0875459
• LogD (pH = 7.4): 2.8414218
• Log P: 3.9497006
• 摩尔折射率: 117.1894 cm^3
• 极化性: 44.801914 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 3.76
• LOG S: -5.14
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7