N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(piperidin-4-ylmethyl)-N-propylbenzamide

• ChemBase编号: 464969
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cc(CC2CCNCC2)ccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1cccc(c1)CC1CCNCC1)Cc1nccn1C
• InChI: InChI=1S/C21H30N4O/c1-3-12-25(16-20-23-11-13-24(20)2)21(26)19-6-4-5-18(15-19)14-17-7-9-22-10-8-17/h4-6,11,13,15,17,22H,3,7-10,12,14,16H2,1-2H3
• InChIKey: CKUXCKOPHRIUCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(piperidin-4-ylmethyl)-N-propylbenzamide
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-3-(piperidin-4-ylmethyl)-N-propylbenzamide
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-(4-piperidinylmethyl)-N-propylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1770984
• LogD (pH = 7.4): -0.18926914
• Log P: 2.6030478
• 摩尔折射率: 106.0155 cm^3
• 极化性: 40.465103 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.49
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7