5-{[ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 362353
• 分子式: C22H33FN4S
• 平均质量: 404.5876232
• 单一同位素质量: 404.2409963
• SMILES: c1(ncc(s1)CN(CC1CN(CCc2cc(F)ccc2)CCC1)CC)N(C)C
• Canonical SMILES: CCN(Cc1cnc(s1)N(C)C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H33FN4S/c1-4-26(17-21-14-24-22(28-21)25(2)3)15-19-8-6-11-27(16-19)12-10-18-7-5-9-20(23)13-18/h5,7,9,13-14,19H,4,6,8,10-12,15-17H2,1-3H3
• InChIKey: DJHBVIPASKYIJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5356993
• LogD (pH = 7.4): 2.2937403
• Log P: 4.5397763
• 摩尔折射率: 117.998 cm^3
• 极化性: 44.66419 Å^3
• 极化表面积: 22.61 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: 3
• 质子供体: 0
• Log P: 4.35
• LOG S: -3.77
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7