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

• ChemBase编号: 840996
• 分子式: C22H34N4O2S
• 平均质量: 418.59596
• 单一同位素质量: 418.24024735
• SMILES: n1(c2nccs2)c(CN(CC2OCCC2)CC2CCN(CC2)CCOC)ccc1
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cccn1c1nccs1)CC1CCCO1
• InChI: InChI=1S/C22H34N4O2S/c1-27-14-12-24-10-6-19(7-11-24)16-25(18-21-5-3-13-28-21)17-20-4-2-9-26(20)22-23-8-15-29-22/h2,4,8-9,15,19,21H,3,5-7,10-14,16-18H2,1H3
• InChIKey: CZDLSCRSYKKBCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}(oxolan-2-ylmethyl){[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}amine
• 别名: 1-[1-(2-methoxyethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.544308
• LogD (pH = 7.4): -0.53225315
• Log P: 2.9982255
• 摩尔折射率: 128.4796 cm^3
• 极化性: 46.01755 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.92
• LOG S: -0.87
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 9