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

• ChemBase编号: 730266
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: n1n(cc(n1)CN(C)C)C1CCN(CC1)CCCc1ccccc1
• Canonical SMILES: CN(Cc1nnn(c1)C1CCN(CC1)CCCc1ccccc1)C
• InChI: InChI=1S/C19H29N5/c1-22(2)15-18-16-24(21-20-18)19-10-13-23(14-11-19)12-6-9-17-7-4-3-5-8-17/h3-5,7-8,16,19H,6,9-15H2,1-2H3
• InChIKey: BLCXUWGHTVZPOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1299481
• LogD (pH = 7.4): 0.5915039
• Log P: 2.527608
• 摩尔折射率: 110.7586 cm^3
• 极化性: 38.289406 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.0
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7