{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-2-phenylethyl}(2-methoxyethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 602491
• 分子式: C31H39N3O
• 平均质量: 469.66086
• 单一同位素质量: 469.30931288
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(C(N(Cc2ncccc2)CCOC)Cc2ccccc2)CC1
• Canonical SMILES: COCCN(C(C1CCN(CC1)C1Cc2c(C1)cccc2)Cc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C31H39N3O/c1-35-20-19-34(24-29-13-7-8-16-32-29)31(21-25-9-3-2-4-10-25)26-14-17-33(18-15-26)30-22-27-11-5-6-12-28(27)23-30/h2-13,16,26,30-31H,14-15,17-24H2,1H3
• InChIKey: OONQAOBBFTWKAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-2-phenylethyl}(2-methoxyethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: {1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-2-phenylethyl}(2-methoxyethyl)(pyridin-2-ylmethyl)amine
• 别名: 1-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]-N-(2-methoxyethyl)-2-phenyl-N-(2-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8166401
• LogD (pH = 7.4): 2.0268807
• Log P: 5.404565
• 摩尔折射率: 144.6194 cm^3
• 极化性: 56.52672 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.86
• LOG S: -3.82
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 9