1-(4-{1-[(2-methoxyethyl)(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 759857
• 分子式: C28H36N4O2S
• 平均质量: 492.67604
• 单一同位素质量: 492.25589741
• SMILES: C(=O)(N1CCC(C(N(Cc2cnccc2)CCOC)Cc2ccccc2)CC1)Cc1nc(sc1)C
• Canonical SMILES: COCCN(C(C1CCN(CC1)C(=O)Cc1csc(n1)C)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C28H36N4O2S/c1-22-30-26(21-35-22)18-28(33)31-13-10-25(11-14-31)27(17-23-7-4-3-5-8-23)32(15-16-34-2)20-24-9-6-12-29-19-24/h3-9,12,19,21,25,27H,10-11,13-18,20H2,1-2H3
• InChIKey: RCURVSSDMNJGHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[(2-methoxyethyl)(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-(4-{1-[(2-methoxyethyl)(pyridin-3-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: (2-methoxyethyl)(1-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-4-piperidinyl}-2-phenylethyl)(3-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.104998305
• LogD (pH = 7.4): 1.5226699
• Log P: 3.439245
• 摩尔折射率: 141.0644 cm^3
• 极化性: 54.707798 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.32
• LOG S: -4.47
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 10