N-(4-methyl-3-propanamidophenyl)-3-(morpholin-4-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 663719
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(N1CC(CN2CCOCC2)CCC1)Nc1cc(NC(=O)CC)c(cc1)C
• Canonical SMILES: CCC(=O)Nc1cc(ccc1C)NC(=O)N1CCCC(C1)CN1CCOCC1
• InChI: InChI=1S/C21H32N4O3/c1-3-20(26)23-19-13-18(7-6-16(19)2)22-21(27)25-8-4-5-17(15-25)14-24-9-11-28-12-10-24/h6-7,13,17H,3-5,8-12,14-15H2,1-2H3,(H,22,27)(H,23,26)
• InChIKey: VTARIMREACVTBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methyl-3-propanamidophenyl)-3-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(4-methyl-3-propanamidophenyl)-3-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• 别名: N-[4-methyl-3-(propionylamino)phenyl]-3-(morpholin-4-ylmethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.409327
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.18340361
• LogD (pH = 7.4): 1.7814116
• Log P: 2.0868936
• 摩尔折射率: 113.167 cm^3
• 极化性: 42.171566 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -3.31
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5