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

• ChemBase编号: 332233
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1(cn(nc1)C)CN(Cc1cc(OCC2CN(C(=O)COC)CCC2)ccc1)C
• Canonical SMILES: COCC(=O)N1CCCC(C1)COc1cccc(c1)CN(Cc1cnn(c1)C)C
• InChI: InChI=1S/C22H32N4O3/c1-24(13-20-11-23-25(2)14-20)12-18-6-4-8-21(10-18)29-16-19-7-5-9-26(15-19)22(27)17-28-3/h4,6,8,10-11,14,19H,5,7,9,12-13,15-17H2,1-3H3
• InChIKey: XDPMKWVSXORBJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{3-[3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxymethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{3-[3-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)phenoxymethyl]piperidin-1-yl}ethanone
• 别名: (3-{[1-(methoxyacetyl)-3-piperidinyl]methoxy}benzyl)methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 19.833853
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.70129853
• LogD (pH = 7.4): 1.0072664
• Log P: 1.491041
• 摩尔折射率: 125.4748 cm^3
• 极化性: 43.960056 Å^3
• 极化表面积: 59.83 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: 6
• 质子供体: 0
• Log P: 0.98
• LOG S: -1.76
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 8