N-[1-(cyclohexylmethyl)piperidin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

• ChemBase编号: 488934
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: C(=O)(NC1CN(CC2CCCCC2)CCC1)c1ccc(N2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C24H38N4O/c1-26-14-16-28(17-15-26)23-11-9-21(10-12-23)24(29)25-22-8-5-13-27(19-22)18-20-6-3-2-4-7-20/h9-12,20,22H,2-8,13-19H2,1H3,(H,25,29)
• InChIKey: MKXGWJVCRXGYDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-4-(4-methyl-1-piperazinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.770469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9389201
• LogD (pH = 7.4): 1.2592374
• Log P: 3.601218
• 摩尔折射率: 121.4871 cm^3
• 极化性: 46.48235 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.94
• LOG S: -4.2
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5