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

• ChemBase编号: 336582
• 分子式: C17H24N4S
• 平均质量: 316.46426
• 单一同位素质量: 316.17216779
• SMILES: n1c(csc1C)CN(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1csc(n1)C)Cc1ccncc1
• InChI: InChI=1S/C17H24N4S/c1-14-19-16(13-22-14)12-21(11-15-3-7-18-8-4-15)17-5-9-20(2)10-6-17/h3-4,7-8,13,17H,5-6,9-12H2,1-2H3
• InChIKey: CDDZMUKFGXWDOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(pyridin-4-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(pyridin-4-ylmethyl)piperidin-4-amine
• 别名: 1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)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): -2.2092729
• LogD (pH = 7.4): -0.31183422
• Log P: 1.3115788
• 摩尔折射率: 91.6344 cm^3
• 极化性: 35.607788 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -0.76
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5