(2-methoxyethyl)({2-phenyl-1-[1-(thiophene-3-carbonyl)piperidin-4-yl]ethyl})(pyridin-3-ylmethyl)amine

• ChemBase编号: 469573
• 分子式: C27H33N3O2S
• 平均质量: 463.63482
• 单一同位素质量: 463.22934831
• SMILES: C(=O)(c1cscc1)N1CCC(C(N(Cc2cnccc2)CCOC)Cc2ccccc2)CC1
• Canonical SMILES: COCCN(C(C1CCN(CC1)C(=O)c1cscc1)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C27H33N3O2S/c1-32-16-15-30(20-23-8-5-12-28-19-23)26(18-22-6-3-2-4-7-22)24-9-13-29(14-10-24)27(31)25-11-17-33-21-25/h2-8,11-12,17,19,21,24,26H,9-10,13-16,18,20H2,1H3
• InChIKey: XWWITQCZWPEYOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({2-phenyl-1-[1-(thiophene-3-carbonyl)piperidin-4-yl]ethyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: (2-methoxyethyl)({2-phenyl-1-[1-(thiophene-3-carbonyl)piperidin-4-yl]ethyl})(pyridin-3-ylmethyl)amine
• 别名: (2-methoxyethyl){2-phenyl-1-[1-(3-thienylcarbonyl)-4-piperidinyl]ethyl}(3-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7389243
• LogD (pH = 7.4): 2.1552558
• Log P: 4.0718136
• 摩尔折射率: 134.8417 cm^3
• 极化性: 51.77987 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.94
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9