N-[(3-methylpyridin-4-yl)methyl]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-amine

• ChemBase编号: 665673
• 分子式: C20H23N5S
• 平均质量: 365.49512
• 单一同位素质量: 365.16741676
• SMILES: s1c(nnc1c1ccccc1)N1CCC(NCc2c(cncc2)C)CC1
• Canonical SMILES: Cc1cnccc1CNC1CCN(CC1)c1nnc(s1)c1ccccc1
• InChI: InChI=1S/C20H23N5S/c1-15-13-21-10-7-17(15)14-22-18-8-11-25(12-9-18)20-24-23-19(26-20)16-5-3-2-4-6-16/h2-7,10,13,18,22H,8-9,11-12,14H2,1H3
• InChIKey: OINTWZMINCCSMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylpyridin-4-yl)methyl]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-amine
• IUPAC传统名: N-[(3-methylpyridin-4-yl)methyl]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-amine
• 别名: N-[(3-methylpyridin-4-yl)methyl]-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.05584625
• LogD (pH = 7.4): 1.1663146
• Log P: 3.2293363
• 摩尔折射率: 118.046 cm^3
• 极化性: 40.955322 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 2.85
• LOG S: -1.99
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5