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

• ChemBase编号: 401029
• 分子式: C26H35N3O
• 平均质量: 405.5756
• 单一同位素质量: 405.27801276
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(Cc2cnccc2)CC2OCCC2)CC1
• Canonical SMILES: C1COC(C1)CN(Cc1cccnc1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H35N3O/c1-2-7-24-16-25(15-23(24)6-1)29-12-9-21(10-13-29)18-28(20-26-8-4-14-30-26)19-22-5-3-11-27-17-22/h1-3,5-7,11,17,21,25-26H,4,8-10,12-16,18-20H2
• InChIKey: RNYWXEXKIMCPHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)(pyridin-3-ylmethyl)amine
• 别名: 1-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]-N-(3-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6735542
• LogD (pH = 7.4): 0.08858478
• Log P: 3.715756
• 摩尔折射率: 123.315 cm^3
• 极化性: 48.08283 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -3.18
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7