N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-(5-methyl-1H-pyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 524971
• 分子式: C21H36N4O3
• 平均质量: 392.53554
• 单一同位素质量: 392.27874103
• SMILES: n1(nccc1C)CCC(=O)N(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)CCn1nccc1C)CC1CCCO1
• InChI: InChI=1S/C21H36N4O3/c1-18-5-9-22-25(18)12-8-21(26)24(17-20-4-3-14-28-20)16-19-6-10-23(11-7-19)13-15-27-2/h5,9,19-20H,3-4,6-8,10-17H2,1-2H3
• InChIKey: WSHXURFNVRCFEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-(5-methyl-1H-pyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-3-(5-methylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-3-(5-methyl-1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2910557
• LogD (pH = 7.4): -0.6259574
• Log P: 0.81509316
• 摩尔折射率: 122.078 cm^3
• 极化性: 42.87722 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.83
• LOG S: -1.78
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 9