5-[({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)amino)methyl]-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 673873
• 分子式: C24H36N4OS
• 平均质量: 428.63384
• 单一同位素质量: 428.26098279
• SMILES: c1(ncc(s1)CN(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC)N(C)C
• Canonical SMILES: COCCN(Cc1cnc(s1)N(C)C)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H36N4OS/c1-26(2)24-25-15-23(30-24)18-27(11-12-29-3)16-19-7-6-10-28(17-19)22-13-20-8-4-5-9-21(20)14-22/h4-5,8-9,15,19,22H,6-7,10-14,16-18H2,1-3H3
• InChIKey: LNPXDUNWPGZTPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)amino)methyl]-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 5-[({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)amino)methyl]-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 5-{[{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}(2-methoxyethyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

理论计算性质

Provided by Chembridge

• LOG S: -3.35
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 3.58

JChem

• 摩尔折射率: 127.0563 cm^3
• 极化性: 48.583645 Å^3
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.89785326
• LogD (pH = 7.4): 1.347954
• Log P: 4.0929465