N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-amine

• ChemBase编号: 860592
• 分子式: C23H32N4O2S
• 平均质量: 428.59078
• 单一同位素质量: 428.22459728
• SMILES: c12n(c(c(n1)C)CN1CC(N(CCc3cc(c(cc3)OC)OC)C)CCC1)ccs2
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)Cc2c(C)nc3n2ccs3)C)ccc1OC
• InChI: InChI=1S/C23H32N4O2S/c1-17-20(27-12-13-30-23(27)24-17)16-26-10-5-6-19(15-26)25(2)11-9-18-7-8-21(28-3)22(14-18)29-4/h7-8,12-14,19H,5-6,9-11,15-16H2,1-4H3
• InChIKey: MMOFLNSPFIHGHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5118371
• LogD (pH = 7.4): 0.8117376
• Log P: 2.9680197
• 摩尔折射率: 134.0484 cm^3
• 极化性: 47.182793 Å^3
• 极化表面积: 42.24 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: 6
• 质子供体: 0
• Log P: 3.89
• LOG S: -2.93
• 极化表面积: 42.24 Å^2
• 可自由旋转的化学键: 6