N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 634593
• 分子式: C24H36N4O
• 平均质量: 396.56884
• 单一同位素质量: 396.28891179
• SMILES: n1n(c(c(c1C)CCC(=O)N(CC1CCN(CC1)C)CCc1ccccc1)C)C
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)CCc1c(C)nn(c1C)C)CCc1ccccc1
• InChI: InChI=1S/C24H36N4O/c1-19-23(20(2)27(4)25-19)10-11-24(29)28(17-14-21-8-6-5-7-9-21)18-22-12-15-26(3)16-13-22/h5-9,22H,10-18H2,1-4H3
• InChIKey: WHOZKCLGPGYZLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[(1-methyl-4-piperidinyl)methyl]-N-(2-phenylethyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.22404043
• LogD (pH = 7.4): 1.3929958
• Log P: 2.955305
• 摩尔折射率: 131.8635 cm^3
• 极化性: 46.12993 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -4.13
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8