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

• ChemBase编号: 644889
• 分子式: C25H34N2OS
• 平均质量: 410.61526
• 单一同位素质量: 410.23918472
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CN(Cc2sccc2)CC2OCCC2)CC1
• Canonical SMILES: C1COC(C1)CN(Cc1cccs1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H34N2OS/c1-2-6-22-16-23(15-21(22)5-1)27-11-9-20(10-12-27)17-26(18-24-7-3-13-28-24)19-25-8-4-14-29-25/h1-2,4-6,8,14,20,23-24H,3,7,9-13,15-19H2
• InChIKey: XAYPQRFJHUVAHF-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)(thiophen-2-ylmethyl)amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl)(thiophen-2-ylmethyl)amine
• 别名: 1-[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]-N-(tetrahydro-2-furanylmethyl)-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7985469
• LogD (pH = 7.4): 0.76026964
• Log P: 4.8463097
• 摩尔折射率: 122.3618 cm^3
• 极化性: 47.61288 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 4.7
• LOG S: -3.59
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7