{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl){[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}amine

• ChemBase编号: 455806
• 分子式: C25H37N3OS
• 平均质量: 427.64578
• 单一同位素质量: 427.26573382
• SMILES: n1c(csc1CN(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC)C(C)C
• Canonical SMILES: COCCN(Cc1scc(n1)C(C)C)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H37N3OS/c1-19(2)24-18-30-25(26-24)17-27(11-12-29-3)15-20-7-6-10-28(16-20)23-13-21-8-4-5-9-22(21)14-23/h4-5,8-9,18-20,23H,6-7,10-17H2,1-3H3
• InChIKey: AVFNCYGTBPFGFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl){[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}amine
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}[(4-isopropyl-1,3-thiazol-2-yl)methyl](2-methoxyethyl)amine
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine

理论计算性质

Provided by Chembridge

• Log P: 4.25
• LOG S: -3.28
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 126.4902 cm^3
• 极化性: 49.215897 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3783559
• LogD (pH = 7.4): 2.0574512
• Log P: 4.616272