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

• ChemBase编号: 498837
• 分子式: C28H32N4O2S
• 平均质量: 488.64428
• 单一同位素质量: 488.22459728
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC(CC1)Oc1ccc(CN(Cc2sc3c(c2)cccc3)C)cc1
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C28H32N4O2S/c1-20-16-26(31(3)29-20)28(33)32-14-12-24(13-15-32)34-23-10-8-21(9-11-23)18-30(2)19-25-17-22-6-4-5-7-27(22)35-25/h4-11,16-17,24H,12-15,18-19H2,1-3H3
• InChIKey: MGIFWGXHYVWJKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-benzothiophen-2-ylmethyl)[(4-{[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]methylamine
• IUPAC传统名: (1-benzothiophen-2-ylmethyl)[(4-{[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]methylamine
• 别名: (1-benzothien-2-ylmethyl)[4-({1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}oxy)benzyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.98625165
• LogD (pH = 7.4): 2.6598554
• Log P: 4.077015
• 摩尔折射率: 152.5659 cm^3
• 极化性: 55.05963 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: 3.85
• LOG S: -7.17
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7