[1-({1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

• ChemBase编号: 846435
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: n1nc(cn1CC1CN(Cc2sc(nc2)c2ccccc2)CCC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCCN(C1)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C19H24N6S/c20-9-17-13-25(23-22-17)12-15-5-4-8-24(11-15)14-18-10-21-19(26-18)16-6-2-1-3-7-16/h1-3,6-7,10,13,15H,4-5,8-9,11-12,14,20H2
• InChIKey: ZULRZHZCZGBPKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC传统名: [1-({1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}methyl)-1,2,3-triazol-4-yl]methanamine
• 别名: 1-[1-({1-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2474098
• LogD (pH = 7.4): 0.14074002
• Log P: 2.2969096
• 摩尔折射率: 126.1466 cm^3
• 极化性: 40.875885 Å^3
• 极化表面积: 72.86 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: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.01
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 6