N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase编号: 451890
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: C(=O)(Cn1ncnc1)N(CC1CN(CCC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)Cn1cncn1)CCc1ccccc1
• InChI: InChI=1S/C19H27N5O/c1-22-10-5-8-18(12-22)13-23(11-9-17-6-3-2-4-7-17)19(25)14-24-16-20-15-21-24/h2-4,6-7,15-16,18H,5,8-14H2,1H3
• InChIKey: BPJMXFLNGSCCCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)-2-(1,2,4-triazol-1-yl)acetamide
• 别名: N-[(1-methyl-3-piperidinyl)methyl]-N-(2-phenylethyl)-2-(1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7304795
• LogD (pH = 7.4): -0.06531233
• Log P: 1.375077
• 摩尔折射率: 111.3736 cm^3
• 极化性: 38.10988 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 2.86
• LOG S: -1.54
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7