N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine

• ChemBase编号: 532907
• 分子式: C19H28N4S
• 平均质量: 344.51742
• 单一同位素质量: 344.20346792
• SMILES: c1(sc(nc1CC)C)CN(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CCc1nc(sc1CN(C1CCN(CC1)C)Cc1ccncc1)C
• InChI: InChI=1S/C19H28N4S/c1-4-18-19(24-15(2)21-18)14-23(13-16-5-9-20-10-6-16)17-7-11-22(3)12-8-17/h5-6,9-10,17H,4,7-8,11-14H2,1-3H3
• InChIKey: XIOFPDZGYGAPIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-methyl-N-(4-pyridinylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2303863
• LogD (pH = 7.4): 0.33522505
• Log P: 2.1944523
• 摩尔折射率: 101.1591 cm^3
• 极化性: 39.210903 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -1.81
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6