N-[(1-cyclohexylpiperidin-3-yl)methyl]-3-(1,2-oxazolidin-2-yl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 396715
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: N1(CC(CN(C(=O)CCN2OCCC2)Cc2cnccc2)CCC1)C1CCCCC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1)CCN1CCCO1
• InChI: InChI=1S/C24H38N4O2/c29-24(11-15-28-14-6-16-30-28)27(18-21-7-4-12-25-17-21)20-22-8-5-13-26(19-22)23-9-2-1-3-10-23/h4,7,12,17,22-23H,1-3,5-6,8-11,13-16,18-20H2
• InChIKey: DJPPJKGUZDXOPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-3-(1,2-oxazolidin-2-yl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-3-(1,2-oxazolidin-2-yl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: N-[(1-cyclohexyl-3-piperidinyl)methyl]-3-(2-isoxazolidinyl)-N-(3-pyridinylmethyl)propanamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -0.93
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 8

JChem

• 质子供体: 0
• LogD (pH = 5.5): -1.6445383
• LogD (pH = 7.4): -0.68549377
• Log P: 1.8821096
• 摩尔折射率: 119.8765 cm^3
• 极化性: 47.184532 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5