{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[(6-methylpyridin-2-yl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 392871
• 分子式: C27H37N3O
• 平均质量: 419.60218
• 单一同位素质量: 419.29366282
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(Cc2nc(ccc2)C)CC2OCCC2)CC1
• Canonical SMILES: Cc1cccc(n1)CN(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H37N3O/c1-21-6-4-9-25(28-21)19-29(20-27-10-5-15-31-27)18-22-11-13-30(14-12-22)26-16-23-7-2-3-8-24(23)17-26/h2-4,6-9,22,26-27H,5,10-20H2,1H3
• InChIKey: RYAAUYNJUPVZPJ-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}[(6-methylpyridin-2-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}[(6-methylpyridin-2-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]-N-[(6-methyl-2-pyridinyl)methyl]-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): -1.8183098
• LogD (pH = 7.4): 0.97572213
• Log P: 3.928598
• 摩尔折射率: 127.3843 cm^3
• 极化性: 49.850685 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: 4.06
• LOG S: -4.24
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7