[(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 845906
• 分子式: C24H36N4OS
• 平均质量: 428.63384
• 单一同位素质量: 428.26098279
• SMILES: n1(c2nccs2)c(CN(CC2OCCC2)CC2CCN(CC2)C2CCCC2)ccc1
• Canonical SMILES: C1COC(C1)CN(Cc1cccn1c1nccs1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H36N4OS/c1-2-6-21(5-1)27-13-9-20(10-14-27)17-26(19-23-8-4-15-29-23)18-22-7-3-12-28(22)24-25-11-16-30-24/h3,7,11-12,16,20-21,23H,1-2,4-6,8-10,13-15,17-19H2
• InChIKey: PHRXMICIUOPZTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl){[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-(tetrahydro-2-furanylmethyl)-N-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1581488
• LogD (pH = 7.4): 0.24302445
• Log P: 4.399903
• 摩尔折射率: 133.8493 cm^3
• 极化性: 48.277847 Å^3
• 极化表面积: 33.53 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: 4.26
• LOG S: -2.52
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8