dimethyl[(4-methyl-5-{1-[(3-methyl-1-benzofuran-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 657903
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1(c(nnc1C1CCN(Cc2c(c3c(o2)cccc3)C)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)Cc1oc2c(c1C)cccc2)C
• InChI: InChI=1S/C21H29N5O/c1-15-17-7-5-6-8-18(17)27-19(15)13-26-11-9-16(10-12-26)21-23-22-20(25(21)4)14-24(2)3/h5-8,16H,9-14H2,1-4H3
• InChIKey: DDOIJNZHKVJCAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1978405
• LogD (pH = 7.4): 0.44138268
• Log P: 2.059273
• 摩尔折射率: 110.5348 cm^3
• 极化性: 42.588547 Å^3
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.07
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 5