methyl({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amine

• ChemBase编号: 707961
• 分子式: C23H32N4S
• 平均质量: 396.59198
• 单一同位素质量: 396.23476804
• SMILES: c12n(c(c(n1)C)CN(CC1CN(CCc3c(C)cccc3)CCC1)C)ccs2
• Canonical SMILES: CN(Cc1c(C)nc2n1ccs2)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C23H32N4S/c1-18-7-4-5-9-21(18)10-12-26-11-6-8-20(16-26)15-25(3)17-22-19(2)24-23-27(22)13-14-28-23/h4-5,7,9,13-14,20H,6,8,10-12,15-17H2,1-3H3
• InChIKey: GKQJZIJUGPQYMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amine
• IUPAC传统名: methyl({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)amine
• 别名: N-methyl-1-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2616087
• LogD (pH = 7.4): 1.1141901
• Log P: 3.8415382
• 摩尔折射率: 131.1032 cm^3
• 极化性: 45.765274 Å^3
• 极化表面积: 23.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.3
• LOG S: -3.91
• 极化表面积: 23.78 Å^2
• 可自由旋转的化学键: 7