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

• ChemBase编号: 442471
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: n1(c(nnc1CN(C)C)C1CN(Cc2cc3c(cc2)cccc3)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C22H29N5/c1-25(2)16-21-23-24-22(26(21)3)20-9-6-12-27(15-20)14-17-10-11-18-7-4-5-8-19(18)13-17/h4-5,7-8,10-11,13,20H,6,9,12,14-16H2,1-3H3
• InChIKey: OPNMBVLQMBFGQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-methyl-5-[1-(naphthalen-2-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: dimethyl({4-methyl-5-[1-(naphthalen-2-ylmethyl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: N,N-dimethyl-1-{4-methyl-5-[1-(2-naphthylmethyl)piperidin-3-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): -1.7309897
• LogD (pH = 7.4): 0.7864631
• Log P: 2.6121113
• 摩尔折射率: 113.0712 cm^3
• 极化性: 44.00335 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.4
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5