N-cyclohexyl-3-{[ethyl(pyridin-4-ylmethyl)carbamoyl]methyl}morpholine-4-carboxamide

• ChemBase编号: 571445
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(N1C(CC(=O)N(Cc2ccncc2)CC)COCC1)NC1CCCCC1
• Canonical SMILES: CCN(C(=O)CC1COCCN1C(=O)NC1CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C21H32N4O3/c1-2-24(15-17-8-10-22-11-9-17)20(26)14-19-16-28-13-12-25(19)21(27)23-18-6-4-3-5-7-18/h8-11,18-19H,2-7,12-16H2,1H3,(H,23,27)
• InChIKey: ZOIKEAYHWPEHSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-{[ethyl(pyridin-4-ylmethyl)carbamoyl]methyl}morpholine-4-carboxamide
• IUPAC传统名: N-cyclohexyl-3-{[ethyl(pyridin-4-ylmethyl)carbamoyl]methyl}morpholine-4-carboxamide
• 别名: N-cyclohexyl-3-{2-[ethyl(4-pyridinylmethyl)amino]-2-oxoethyl}-4-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.060903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0571414
• LogD (pH = 7.4): 1.1651261
• Log P: 1.1667457
• 摩尔折射率: 107.1955 cm^3
• 极化性: 41.69473 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -1.89
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6