(2-methoxyethyl)({2-phenyl-1-[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]ethyl})(pyridin-3-ylmethyl)amine

• ChemBase编号: 513324
• 分子式: C31H37N5O
• 平均质量: 495.65838
• 单一同位素质量: 495.29981083
• SMILES: N(C(C1CCN(Cc2cc3nccnc3cc2)CC1)Cc1ccccc1)(Cc1cnccc1)CCOC
• Canonical SMILES: COCCN(C(C1CCN(CC1)Cc1ccc2c(c1)nccn2)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C31H37N5O/c1-37-19-18-36(24-27-8-5-13-32-22-27)31(21-25-6-3-2-4-7-25)28-11-16-35(17-12-28)23-26-9-10-29-30(20-26)34-15-14-33-29/h2-10,13-15,20,22,28,31H,11-12,16-19,21,23-24H2,1H3
• InChIKey: VGHZSNCMLFJYOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({2-phenyl-1-[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]ethyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: (2-methoxyethyl)({2-phenyl-1-[1-(quinoxalin-6-ylmethyl)piperidin-4-yl]ethyl})(pyridin-3-ylmethyl)amine
• 别名: (2-methoxyethyl){2-phenyl-1-[1-(6-quinoxalinylmethyl)-4-piperidinyl]ethyl}(3-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.2868793
• LogD (pH = 7.4): 0.5607057
• Log P: 4.2606087
• 摩尔折射率: 148.7992 cm^3
• 极化性: 59.46348 Å^3
• 极化表面积: 54.38 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: 6
• 质子供体: 0
• Log P: 4.06
• LOG S: -3.22
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 10