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

• ChemBase编号: 326670
• 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(Cc2cnccc2)CCOC)Cc2ccccc2)CC1
• Canonical SMILES: COCCN(C(C1CCN(CC1)C1Cc2c(C1)cccc2)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C31H39N3O/c1-35-19-18-34(24-26-10-7-15-32-23-26)31(20-25-8-3-2-4-9-25)27-13-16-33(17-14-27)30-21-28-11-5-6-12-29(28)22-30/h2-12,15,23,27,30-31H,13-14,16-22,24H2,1H3
• InChIKey: GINKOQFOZUOXKA-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-3-ylmethyl)amine
• IUPAC传统名: {1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-2-phenylethyl}(2-methoxyethyl)(pyridin-3-ylmethyl)amine
• 别名: 1-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]-N-(2-methoxyethyl)-2-phenyl-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3589717
• LogD (pH = 7.4): 1.163379
• Log P: 5.323093
• 摩尔折射率: 145.1416 cm^3
• 极化性: 56.525845 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: -3.69
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 9