[(3-{[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 592280
• 分子式: C24H30N4O2S
• 平均质量: 438.5856
• 单一同位素质量: 438.20894722
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC(Oc2cc(CN(Cc3cscc3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C24H30N4O2S/c1-18-13-23(27(3)25-18)24(29)28-10-7-21(8-11-28)30-22-6-4-5-19(14-22)15-26(2)16-20-9-12-31-17-20/h4-6,9,12-14,17,21H,7-8,10-11,15-16H2,1-3H3
• InChIKey: NZWYTXLACOIWEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: [(3-{[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(thiophen-3-ylmethyl)amine
• 别名: 1-[3-({1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}oxy)phenyl]-N-methyl-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27347377
• LogD (pH = 7.4): 2.0463564
• Log P: 2.8489926
• 摩尔折射率: 136.5475 cm^3
• 极化性: 47.539364 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: 2.46
• LOG S: -4.91
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7