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

• ChemBase编号: 786351
• 分子式: C24H30N4O2S
• 平均质量: 438.5856
• 单一同位素质量: 438.20894722
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(CN(Cc3cn(nc3)C)C)cc2)sc(cc1)C
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C24H30N4O2S/c1-18-4-9-23(31-18)24(29)28-12-10-22(11-13-28)30-21-7-5-19(6-8-21)15-26(2)16-20-14-25-27(3)17-20/h4-9,14,17,22H,10-13,15-16H2,1-3H3
• InChIKey: WVPQXBDZQUVLDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2957082
• LogD (pH = 7.4): 3.0272658
• Log P: 3.5759215
• 摩尔折射率: 136.9189 cm^3
• 极化性: 47.548702 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.14
• LOG S: -4.61
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7