N-[(1-ethylpiperidin-3-yl)methyl]-N-methyl-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 340866
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N(CC1CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)CN(C(=O)c1nnn(c1)Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C23H29N5O/c1-3-27-13-7-8-18(15-27)14-26(2)23(29)22-17-28(25-24-22)16-20-11-6-10-19-9-4-5-12-21(19)20/h4-6,9-12,17-18H,3,7-8,13-16H2,1-2H3
• InChIKey: IIKADPDYUAJRST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpiperidin-3-yl)methyl]-N-methyl-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(1-ethylpiperidin-3-yl)methyl]-N-methyl-1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(1-ethyl-3-piperidinyl)methyl]-N-methyl-1-(1-naphthylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.08082645
• LogD (pH = 7.4): 1.6525811
• Log P: 3.3037941
• 摩尔折射率: 127.7999 cm^3
• 极化性: 45.347748 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 2.2
• LOG S: -3.93
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6