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

• ChemBase编号: 739893
• 分子式: C27H35N3OS
• 平均质量: 449.6513
• 单一同位素质量: 449.25008376
• SMILES: N(C(C1CCN(Cc2sccc2)CC1)Cc1ccccc1)(Cc1cnccc1)CCOC
• Canonical SMILES: COCCN(C(C1CCN(CC1)Cc1cccs1)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C27H35N3OS/c1-31-17-16-30(21-24-9-5-13-28-20-24)27(19-23-7-3-2-4-8-23)25-11-14-29(15-12-25)22-26-10-6-18-32-26/h2-10,13,18,20,25,27H,11-12,14-17,19,21-22H2,1H3
• InChIKey: LDMGSLSNKFDLLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({2-phenyl-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: (2-methoxyethyl)({2-phenyl-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethyl})(pyridin-3-ylmethyl)amine
• 别名: (2-methoxyethyl){2-phenyl-1-[1-(2-thienylmethyl)-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): -1.7974635
• LogD (pH = 7.4): 0.9628855
• Log P: 4.847657
• 摩尔折射率: 134.2967 cm^3
• 极化性: 52.327793 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: -3.08
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 10