ethyl({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)[(2-methyl-1,3-thiazol-5-yl)methyl]amine

• ChemBase编号: 556658
• 分子式: C22H33N3OS
• 平均质量: 387.58192
• 单一同位素质量: 387.23443369
• SMILES: n1c(sc(c1)CN(CC1CN(CCc2cc(OC)ccc2)CCC1)CC)C
• Canonical SMILES: CCN(Cc1cnc(s1)C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C22H33N3OS/c1-4-24(17-22-14-23-18(2)27-22)15-20-8-6-11-25(16-20)12-10-19-7-5-9-21(13-19)26-3/h5,7,9,13-14,20H,4,6,8,10-12,15-17H2,1-3H3
• InChIKey: HPFPYPPAZWMEBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5954535
• LogD (pH = 7.4): 1.1853907
• Log P: 3.5701742
• 摩尔折射率: 114.7836 cm^3
• 极化性: 44.48242 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.87
• LOG S: -2.9
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7