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

• ChemBase编号: 361096
• 分子式: C26H32N4O2S
• 平均质量: 464.62288
• 单一同位素质量: 464.22459728
• SMILES: c1(cn(nc1)C)CN(Cc1cc(OCC2CN(C(=O)/C=C/c3sccc3)CCC2)ccc1)C
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1cccc(c1)OCC1CCCN(C1)C(=O)/C=C/c1cccs1
• InChI: InChI=1S/C26H32N4O2S/c1-28(17-23-15-27-29(2)18-23)16-21-6-3-8-24(14-21)32-20-22-7-4-12-30(19-22)26(31)11-10-25-9-5-13-33-25/h3,5-6,8-11,13-15,18,22H,4,7,12,16-17,19-20H2,1-2H3/b11-10+
• InChIKey: QRLRBJQXVDSTQQ-ZHACJKMWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-{3-[3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxymethyl]piperidin-1-yl}-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-{3-[3-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)phenoxymethyl]piperidin-1-yl}-3-(thiophen-2-yl)prop-2-en-1-one
• 别名: N-methyl-1-(1-methyl-1H-pyrazol-4-yl)-N-[3-({1-[(2E)-3-(2-thienyl)-2-propenoyl]-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): 1.7451355
• LogD (pH = 7.4): 3.4537013
• Log P: 3.9374757
• 摩尔折射率: 146.3275 cm^3
• 极化性: 51.34348 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: 3.22
• LOG S: -5.47
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 9