[(1-cyclopentylpiperidin-4-yl)methyl]({[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase编号: 597617
• 分子式: C25H37N3O2S
• 平均质量: 443.64518
• 单一同位素质量: 443.26064844
• SMILES: n1c(oc(c1CN(CC1OCCC1)CC1CCN(CC1)C1CCCC1)C)c1sccc1
• Canonical SMILES: Cc1oc(nc1CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1)c1cccs1
• InChI: InChI=1S/C25H37N3O2S/c1-19-23(26-25(30-19)24-9-5-15-31-24)18-27(17-22-8-4-14-29-22)16-20-10-12-28(13-11-20)21-6-2-3-7-21/h5,9,15,20-22H,2-4,6-8,10-14,16-18H2,1H3
• InChIKey: WWTVSSQQSUGILN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl]({[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl]({[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]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): -1.6277353
• LogD (pH = 7.4): 0.86145055
• Log P: 4.2001834
• 摩尔折射率: 136.8661 cm^3
• 极化性: 49.885586 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.67
• LOG S: -3.69
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 8