1-{3-[3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxymethyl]piperidin-1-yl}-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 541591
• 分子式: C25H32N4O2S
• 平均质量: 452.61218
• 单一同位素质量: 452.22459728
• SMILES: N1(C(=O)Cc2cscc2)CC(COc2cc(CN(Cc3cn(nc3)C)C)ccc2)CCC1
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1cccc(c1)OCC1CCCN(C1)C(=O)Cc1cscc1
• InChI: InChI=1S/C25H32N4O2S/c1-27(15-23-13-26-28(2)16-23)14-20-5-3-7-24(11-20)31-18-22-6-4-9-29(17-22)25(30)12-21-8-10-32-19-21/h3,5,7-8,10-11,13,16,19,22H,4,6,9,12,14-15,17-18H2,1-2H3
• InChIKey: NOTAUEKZLGPJHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxymethyl]piperidin-1-yl}-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-{3-[3-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)phenoxymethyl]piperidin-1-yl}-2-(thiophen-3-yl)ethanone
• 别名: N-methyl-1-(1-methyl-1H-pyrazol-4-yl)-N-(3-{[1-(3-thienylacetyl)-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): 1.0876048
• LogD (pH = 7.4): 2.7961698
• Log P: 3.2799442
• 摩尔折射率: 140.8491 cm^3
• 极化性: 49.665657 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.07
• LOG S: -4.42
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 9