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

• ChemBase编号: 790265
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: n1nc(cn1CC1CCNCC1)CN(CC1OCCCC1)C
• Canonical SMILES: CN(Cc1nnn(c1)CC1CCNCC1)CC1CCCCO1
• InChI: InChI=1S/C16H29N5O/c1-20(13-16-4-2-3-9-22-16)11-15-12-21(19-18-15)10-14-5-7-17-8-6-14/h12,14,16-17H,2-11,13H2,1H3
• InChIKey: SEPFONMXFSJHDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4459794
• LogD (pH = 7.4): -1.8405329
• Log P: 1.0106153
• 摩尔折射率: 99.169 cm^3
• 极化性: 34.245953 Å^3
• 极化表面积: 55.21 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: 0.64
• LOG S: -0.98
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 6