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

• ChemBase编号: 523641
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: n1n(c(c(c1C)CCC(=O)NC1CN(CCc2ccccc2)CCC1)C)C
• Canonical SMILES: O=C(NC1CCCN(C1)CCc1ccccc1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H32N4O/c1-17-21(18(2)25(3)24-17)11-12-22(27)23-20-10-7-14-26(16-20)15-13-19-8-5-4-6-9-19/h4-6,8-9,20H,7,10-16H2,1-3H3,(H,23,27)
• InChIKey: YNIYEDSPWJKKCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.814438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12544443
• LogD (pH = 7.4): 1.6329677
• Log P: 2.7284312
• 摩尔折射率: 121.928 cm^3
• 极化性: 42.364338 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.5
• LOG S: -4.74
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7