dimethyl[(4-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-2-yl}phenyl)methyl]amine

• ChemBase编号: 496519
• 分子式: C19H27N3S
• 平均质量: 329.50278
• 单一同位素质量: 329.19256888
• SMILES: N1(Cc2nc(sc2)C)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1Cc1csc(n1)C)C
• InChI: InChI=1S/C19H27N3S/c1-15-20-18(14-23-15)13-22-11-5-4-6-19(22)17-9-7-16(8-10-17)12-21(2)3/h7-10,14,19H,4-6,11-13H2,1-3H3
• InChIKey: RROFHRXDVGMTGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(4-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-2-yl}phenyl)methyl]amine
• IUPAC传统名: dimethyl[(4-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-2-yl}phenyl)methyl]amine
• 别名: N,N-dimethyl-1-(4-{1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-piperidinyl}phenyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6625868
• LogD (pH = 7.4): 1.5418873
• Log P: 3.353975
• 摩尔折射率: 98.6951 cm^3
• 极化性: 38.35864 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.01
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5