methyl[(1-{[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]amine

• ChemBase编号: 577077
• 分子式: C15H23N5S
• 平均质量: 305.44162
• 单一同位素质量: 305.16741676
• SMILES: n1nc(cn1CC1CCN(Cc2sccc2)CC1)CNC
• Canonical SMILES: CNCc1nnn(c1)CC1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C15H23N5S/c1-16-9-14-11-20(18-17-14)10-13-4-6-19(7-5-13)12-15-3-2-8-21-15/h2-3,8,11,13,16H,4-7,9-10,12H2,1H3
• InChIKey: PBRQEUKNYKAXDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-{[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]amine
• IUPAC传统名: methyl[(1-{[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl]amine
• 别名: N-methyl-1-(1-{[1-(2-thienylmethyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8555045
• LogD (pH = 7.4): -0.5131242
• Log P: 1.7848121
• 摩尔折射率: 97.8158 cm^3
• 极化性: 33.31832 Å^3
• 极化表面积: 45.98 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: 1
• Log P: 0.95
• LOG S: -1.23
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 6