N-methyl-1-(2-phenylethyl)-N-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-amine

• ChemBase编号: 361214
• 分子式: C25H32N4
• 平均质量: 388.54838
• 单一同位素质量: 388.26269704
• SMILES: n1(nccc1)Cc1ccc(CN(C2CN(CCc3ccccc3)CCC2)C)cc1
• Canonical SMILES: CN(C1CCCN(C1)CCc1ccccc1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C25H32N4/c1-27(19-23-10-12-24(13-11-23)20-29-17-6-15-26-29)25-9-5-16-28(21-25)18-14-22-7-3-2-4-8-22/h2-4,6-8,10-13,15,17,25H,5,9,14,16,18-21H2,1H3
• InChIKey: OOZMGHJUTKXETE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(2-phenylethyl)-N-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-amine
• IUPAC传统名: N-methyl-1-(2-phenylethyl)-N-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-amine
• 别名: N-methyl-1-(2-phenylethyl)-N-[4-(1H-pyrazol-1-ylmethyl)benzyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6536532
• LogD (pH = 7.4): 2.2474883
• Log P: 4.564319
• 摩尔折射率: 132.7146 cm^3
• 极化性: 46.971886 Å^3
• 极化表面积: 24.3 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: 4.84
• LOG S: -3.71
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8