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

• ChemBase编号: 734028
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: C(=O)(Cn1nccc1)N(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C)Cn1cccn1
• InChI: InChI=1S/C24H34N4O2/c1-20-6-2-3-7-22(20)17-26-13-9-21(10-14-26)16-27(18-23-8-4-15-30-23)24(29)19-28-12-5-11-25-28/h2-3,5-7,11-12,21,23H,4,8-10,13-19H2,1H3
• InChIKey: HRSDJHRCQJKHHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.62917733
• LogD (pH = 7.4): 0.85518694
• Log P: 2.6633892
• 摩尔折射率: 130.8392 cm^3
• 极化性: 46.24406 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.67
• LOG S: -2.98
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8