3-(1H-imidazol-1-yl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)propanamide

• ChemBase编号: 681354
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: C(=O)(N(CCc1ccccc1)C1CCN(CC1)C)CCn1cncc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCn1cncc1)CCc1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-22-12-8-19(9-13-22)24(15-7-18-5-3-2-4-6-18)20(25)10-14-23-16-11-21-17-23/h2-6,11,16-17,19H,7-10,12-15H2,1H3
• InChIKey: BEEOJSAHJHUBSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-1-yl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)propanamide
• IUPAC传统名: 3-(imidazol-1-yl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)propanamide
• 别名: 3-(1H-imidazol-1-yl)-N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9039674
• LogD (pH = 7.4): 0.31727013
• Log P: 1.4737979
• 摩尔折射率: 101.1278 cm^3
• 极化性: 39.004524 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.32
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7