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

• ChemBase编号: 502315
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(CC2)CCOC)c(n2nccc2)cccc1
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1ccccc1n1cccn1)CC1CCCO1
• InChI: InChI=1S/C24H34N4O3/c1-30-17-15-26-13-9-20(10-14-26)18-27(19-21-6-4-16-31-21)24(29)22-7-2-3-8-23(22)28-12-5-11-25-28/h2-3,5,7-8,11-12,20-21H,4,6,9-10,13-19H2,1H3
• InChIKey: PHCSUPWJKGBPPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8897432
• LogD (pH = 7.4): 0.7750308
• Log P: 2.216077
• 摩尔折射率: 122.8588 cm^3
• 极化性: 47.477192 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.83
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 8