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

• ChemBase编号: 701895
• 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)(Cc1ncccc1)CCOC
• Canonical SMILES: COCCN(C(C1CCN(CC1)Cc1cccs1)Cc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C27H35N3OS/c1-31-18-17-30(21-25-10-5-6-14-28-25)27(20-23-8-3-2-4-9-23)24-12-15-29(16-13-24)22-26-11-7-19-32-26/h2-11,14,19,24,27H,12-13,15-18,20-22H2,1H3
• InChIKey: QMHZCSVGSXOIEK-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-2-ylmethyl)amine
• IUPAC传统名: (2-methoxyethyl)({2-phenyl-1-[1-(thiophen-2-ylmethyl)piperidin-4-yl]ethyl})(pyridin-2-ylmethyl)amine
• 别名: (2-methoxyethyl){2-phenyl-1-[1-(2-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): -1.0849168
• LogD (pH = 7.4): 2.163985
• Log P: 4.929129
• 摩尔折射率: 133.7745 cm^3
• 极化性: 52.328655 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: -2.67
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 10