methyl[(1-methyl-1H-pyrazol-4-yl)methyl][(3-{[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine

• ChemBase编号: 346992
• 分子式: C23H29N5O2S
• 平均质量: 439.57366
• 单一同位素质量: 439.20419619
• SMILES: C(=O)(c1scnc1)N1CC(COc2cc(CN(Cc3cn(nc3)C)C)ccc2)CCC1
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1cncs1
• InChI: InChI=1S/C23H29N5O2S/c1-26(13-20-10-25-27(2)14-20)12-18-5-3-7-21(9-18)30-16-19-6-4-8-28(15-19)23(29)22-11-24-17-31-22/h3,5,7,9-11,14,17,19H,4,6,8,12-13,15-16H2,1-2H3
• InChIKey: BDENSEYBBZSJQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-pyrazol-4-yl)methyl][(3-{[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine
• IUPAC传统名: methyl[(1-methylpyrazol-4-yl)methyl][(3-{[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine
• 别名: N-methyl-1-(1-methyl-1H-pyrazol-4-yl)-N-(3-{[1-(1,3-thiazol-5-ylcarbonyl)-3-piperidinyl]methoxy}benzyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.11822513
• LogD (pH = 7.4): 1.8267945
• Log P: 2.310569
• 摩尔折射率: 134.6844 cm^3
• 极化性: 46.765076 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 1.2
• LOG S: -3.29
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8