N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide

• ChemBase编号: 578120
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: n1n(cc(c1)CCC(=O)N(C1CN(CCCc2ccccc2)CCC1)C)C
• Canonical SMILES: Cn1ncc(c1)CCC(=O)N(C1CCCN(C1)CCCc1ccccc1)C
• InChI: InChI=1S/C22H32N4O/c1-24-17-20(16-23-24)12-13-22(27)25(2)21-11-7-15-26(18-21)14-6-10-19-8-4-3-5-9-19/h3-5,8-9,16-17,21H,6-7,10-15,18H2,1-2H3
• InChIKey: KMOFSOKNXBXJCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-methyl-3-(1-methylpyrazol-4-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide
• 别名: N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-N-[1-(3-phenylpropyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.060927026
• LogD (pH = 7.4): 1.5908335
• Log P: 3.0657444
• 摩尔折射率: 121.6845 cm^3
• 极化性: 42.52651 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: 2.82
• LOG S: -3.79
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8