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

• ChemBase编号: 380589
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: n1n(c(c(c1C)CCC(=O)N(C1CN(CCc2ccccc2)CCC1)C)C)C
• Canonical SMILES: CN(C(=O)CCc1c(C)nn(c1C)C)C1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C23H34N4O/c1-18-22(19(2)26(4)24-18)12-13-23(28)25(3)21-11-8-15-27(17-21)16-14-20-9-6-5-7-10-20/h5-7,9-10,21H,8,11-17H2,1-4H3
• InChIKey: RHUBRDIPDKEHKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]-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): -0.043571476
• LogD (pH = 7.4): 1.6769309
• Log P: 2.9521072
• 摩尔折射率: 126.8247 cm^3
• 极化性: 44.20822 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: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.13
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7