methyl[(1-methyl-1H-pyrazol-4-yl)methyl][(3-{[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine

• ChemBase编号: 478945
• 分子式: C25H32N4O2S
• 平均质量: 452.61218
• 单一同位素质量: 452.22459728
• SMILES: c1(C(=O)N2CC(COc3cc(CN(Cc4cn(nc4)C)C)ccc3)CCC2)sc(cc1)C
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C25H32N4O2S/c1-19-9-10-24(32-19)25(30)29-11-5-7-21(17-29)18-31-23-8-4-6-20(12-23)14-27(2)15-22-13-26-28(3)16-22/h4,6,8-10,12-13,16,21H,5,7,11,14-15,17-18H2,1-3H3
• InChIKey: JPHAADTZPXTDRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-pyrazol-4-yl)methyl][(3-{[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine
• IUPAC传统名: methyl[(1-methylpyrazol-4-yl)methyl][(3-{[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine
• 别名: N-methyl-1-(1-methyl-1H-pyrazol-4-yl)-N-[3-({1-[(5-methyl-2-thienyl)carbonyl]-3-piperidinyl}methoxy)benzyl]methanamine

理论计算性质

Provided by Chembridge

• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.32

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8857396
• LogD (pH = 7.4): 3.5943046
• Log P: 4.078079
• 摩尔折射率: 141.6381 cm^3
• 极化性: 49.389103 Å^3
• 极化表面积: 50.6 Å^2