methyl[(1-methyl-1H-pyrazol-4-yl)methyl][(3-{[1-(4-methylbenzoyl)piperidin-3-yl]methoxy}phenyl)methyl]amine

• ChemBase编号: 390290
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: N1(C(=O)c2ccc(cc2)C)CC(COc2cc(CN(Cc3cn(nc3)C)C)ccc2)CCC1
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C27H34N4O2/c1-21-9-11-25(12-10-21)27(32)31-13-5-7-23(19-31)20-33-26-8-4-6-22(14-26)16-29(2)17-24-15-28-30(3)18-24/h4,6,8-12,14-15,18,23H,5,7,13,16-17,19-20H2,1-3H3
• InChIKey: KDKPGNZRKKOQKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-pyrazol-4-yl)methyl][(3-{[1-(4-methylbenzoyl)piperidin-3-yl]methoxy}phenyl)methyl]amine
• IUPAC传统名: methyl[(3-{[1-(4-methylbenzoyl)piperidin-3-yl]methoxy}phenyl)methyl][(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-methyl-1-(3-{[1-(4-methylbenzoyl)-3-piperidinyl]methoxy}phenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8404186
• LogD (pH = 7.4): 3.5489838
• Log P: 4.032758
• 摩尔折射率: 144.7331 cm^3
• 极化性: 50.72912 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -5.14
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8