1-(2-aminoethyl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 704144
• 分子式: C18H25FN6O
• 平均质量: 360.4291032
• 单一同位素质量: 360.20738767
• SMILES: c1(nnn(c1)CCN)C(=O)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C18H25FN6O/c1-23(18(26)17-13-25(10-8-20)22-21-17)15-6-4-9-24(12-15)11-14-5-2-3-7-16(14)19/h2-3,5,7,13,15H,4,6,8-12,20H2,1H3
• InChIKey: LGLXYFJPTBBBAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3973813
• LogD (pH = 7.4): -1.1083424
• Log P: 1.258473
• 摩尔折射率: 109.8273 cm^3
• 极化性: 37.200523 Å^3
• 极化表面积: 80.28 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: 5
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.65
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 6