3-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-[(2-methylphenyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 818550
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1nc(cn1CC1CN(C(=O)NCc2c(C)cccc2)CCC1)COC
• Canonical SMILES: COCc1nnn(c1)CC1CCCN(C1)C(=O)NCc1ccccc1C
• InChI: InChI=1S/C19H27N5O2/c1-15-6-3-4-8-17(15)10-20-19(25)23-9-5-7-16(11-23)12-24-13-18(14-26-2)21-22-24/h3-4,6,8,13,16H,5,7,9-12,14H2,1-2H3,(H,20,25)
• InChIKey: PCRVJRZAHGLJGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-[(2-methylphenyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: 3-{[4-(methoxymethyl)-1,2,3-triazol-1-yl]methyl}-N-[(2-methylphenyl)methyl]piperidine-1-carboxamide
• 别名: 3-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-N-(2-methylbenzyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.902742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8613604
• LogD (pH = 7.4): 1.8613616
• Log P: 1.8613616
• 摩尔折射率: 112.032 cm^3
• 极化性: 38.34463 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.06
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6