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

• ChemBase编号: 473418
• 分子式: C13H23N5S
• 平均质量: 281.42022
• 单一同位素质量: 281.16741676
• SMILES: n1n(cc(n1)CNC)C1CCN(CC1)C1CCSC1
• Canonical SMILES: CNCc1nnn(c1)C1CCN(CC1)C1CSCC1
• InChI: InChI=1S/C13H23N5S/c1-14-8-11-9-18(16-15-11)12-2-5-17(6-3-12)13-4-7-19-10-13/h9,12-14H,2-8,10H2,1H3
• InChIKey: WUCGPZSQTXHKJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({1-[1-(thiolan-3-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)amine
• IUPAC传统名: methyl({1-[1-(thiolan-3-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)amine
• 别名: N-methyl-1-{1-[1-(tetrahydro-3-thienyl)-4-piperidinyl]-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): -5.3729587
• LogD (pH = 7.4): -2.1136491
• Log P: 0.3236499
• 摩尔折射率: 91.237 cm^3
• 极化性: 31.089758 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.78
• LOG S: 0.42
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 4