methyl[(1-methyl-1H-pyrazol-4-yl)methyl][(3-{[1-(thiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine

• ChemBase编号: 609897
• 分子式: C24H30N4O2S
• 平均质量: 438.5856
• 单一同位素质量: 438.20894722
• SMILES: N1(C(=O)c2sccc2)CC(COc2cc(CN(Cc3cn(nc3)C)C)ccc2)CCC1
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1cccs1
• InChI: InChI=1S/C24H30N4O2S/c1-26(15-21-13-25-27(2)16-21)14-19-6-3-8-22(12-19)30-18-20-7-4-10-28(17-20)24(29)23-9-5-11-31-23/h3,5-6,8-9,11-13,16,20H,4,7,10,14-15,17-18H2,1-2H3
• InChIKey: VMHHRVIULGKJHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-pyrazol-4-yl)methyl][(3-{[1-(thiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine
• IUPAC传统名: methyl[(1-methylpyrazol-4-yl)methyl][(3-{[1-(thiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine
• 别名: N-methyl-1-(1-methyl-1H-pyrazol-4-yl)-N-(3-{[1-(2-thienylcarbonyl)-3-piperidinyl]methoxy}benzyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2398788
• LogD (pH = 7.4): 2.9484437
• Log P: 3.4322183
• 摩尔折射率: 136.5818 cm^3
• 极化性: 47.6287 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: 2.26
• LOG S: -4.16
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8