1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 557569
• 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)N1CC(N(Cc2ccccc2)C)CCC1)C)C
• Canonical SMILES: CN(C1CCCN(C1)C(=O)CCc1c(C)nn(c1C)C)Cc1ccccc1
• InChI: InChI=1S/C22H32N4O/c1-17-21(18(2)25(4)23-17)12-13-22(27)26-14-8-11-20(16-26)24(3)15-19-9-6-5-7-10-19/h5-7,9-10,20H,8,11-16H2,1-4H3
• InChIKey: KINNLGJQQCSEHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: N-benzyl-N-methyl-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3937633
• LogD (pH = 7.4): 1.3008685
• Log P: 2.663446
• 摩尔折射率: 122.0697 cm^3
• 极化性: 42.43965 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.52
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6