[(3-{[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine

• ChemBase编号: 848468
• 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(Cc3sccc3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C24H30N4O2S/c1-18-14-23(27(3)25-18)24(29)28-11-9-20(10-12-28)30-21-7-4-6-19(15-21)16-26(2)17-22-8-5-13-31-22/h4-8,13-15,20H,9-12,16-17H2,1-3H3
• InChIKey: PKIUWNYATDYLBB-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-2-ylmethyl)amine
• IUPAC传统名: [(3-{[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine
• 别名: 1-[3-({1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}oxy)phenyl]-N-methyl-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.21710885
• LogD (pH = 7.4): 1.9852884
• Log P: 2.981432
• 摩尔折射率: 136.3316 cm^3
• 极化性: 47.541992 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: -4.93
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7