(2-methoxyethyl)[2-phenyl-1-(1-propylpiperidin-4-yl)ethyl](pyridin-2-ylmethyl)amine

• ChemBase编号: 839513
• 分子式: C25H37N3O
• 平均质量: 395.58078
• 单一同位素质量: 395.29366282
• SMILES: N(C(C1CCN(CC1)CCC)Cc1ccccc1)(Cc1ncccc1)CCOC
• Canonical SMILES: COCCN(C(C1CCN(CC1)CCC)Cc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C25H37N3O/c1-3-15-27-16-12-23(13-17-27)25(20-22-9-5-4-6-10-22)28(18-19-29-2)21-24-11-7-8-14-26-24/h4-11,14,23,25H,3,12-13,15-21H2,1-2H3
• InChIKey: BZCCUZYWQOLLSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[2-phenyl-1-(1-propylpiperidin-4-yl)ethyl](pyridin-2-ylmethyl)amine
• IUPAC传统名: (2-methoxyethyl)[2-phenyl-1-(1-propylpiperidin-4-yl)ethyl](pyridin-2-ylmethyl)amine
• 别名: (2-methoxyethyl)[2-phenyl-1-(1-propyl-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): -2.0137224
• LogD (pH = 7.4): 0.89374095
• Log P: 4.1711054
• 摩尔折射率: 121.5446 cm^3
• 极化性: 47.796005 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: 4.19
• LOG S: -1.81
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8