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

• ChemBase编号: 333708
• 分子式: C27H35N3OS
• 平均质量: 449.6513
• 单一同位素质量: 449.25008376
• SMILES: N(C(C1CCN(Cc2cscc2)CC1)Cc1ccccc1)(Cc1ncccc1)CCOC
• Canonical SMILES: COCCN(C(C1CCN(CC1)Cc1cscc1)Cc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C27H35N3OS/c1-31-17-16-30(21-26-9-5-6-13-28-26)27(19-23-7-3-2-4-8-23)25-10-14-29(15-11-25)20-24-12-18-32-22-24/h2-9,12-13,18,22,25,27H,10-11,14-17,19-21H2,1H3
• InChIKey: XXMOWKPVSMMORK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0843378
• LogD (pH = 7.4): 2.2502487
• Log P: 4.79669
• 摩尔折射率: 133.9904 cm^3
• 极化性: 52.325943 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 4.57
• LOG S: -2.68
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 10