(2-methoxyethyl)({2-phenyl-1-[1-(quinoxalin-5-ylmethyl)piperidin-4-yl]ethyl})(pyridin-2-ylmethyl)amine

• ChemBase编号: 761891
• 分子式: C31H37N5O
• 平均质量: 495.65838
• 单一同位素质量: 495.29981083
• SMILES: c1(c2nccnc2ccc1)CN1CCC(C(N(Cc2ncccc2)CCOC)Cc2ccccc2)CC1
• Canonical SMILES: COCCN(C(C1CCN(CC1)Cc1cccc2c1nccn2)Cc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C31H37N5O/c1-37-21-20-36(24-28-11-5-6-15-32-28)30(22-25-8-3-2-4-9-25)26-13-18-35(19-14-26)23-27-10-7-12-29-31(27)34-17-16-33-29/h2-12,15-17,26,30H,13-14,18-24H2,1H3
• InChIKey: AEQNKKULABEKMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({2-phenyl-1-[1-(quinoxalin-5-ylmethyl)piperidin-4-yl]ethyl})(pyridin-2-ylmethyl)amine
• IUPAC传统名: (2-methoxyethyl)({2-phenyl-1-[1-(quinoxalin-5-ylmethyl)piperidin-4-yl]ethyl})(pyridin-2-ylmethyl)amine
• 别名: (2-methoxyethyl){2-phenyl-1-[1-(5-quinoxalinylmethyl)-4-piperidinyl]ethyl}(2-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.681028
• LogD (pH = 7.4): 1.5764637
• Log P: 4.3420806
• 摩尔折射率: 148.277 cm^3
• 极化性: 59.46543 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: -2.61
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 10