1-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 698356
• 分子式: C19H25ClFN5O
• 平均质量: 393.8861032
• 单一同位素质量: 393.17316635
• SMILES: c1(nnn(c1)C1CN(Cc2c(F)cccc2Cl)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)Cc1c(F)cccc1Cl)CC
• InChI: InChI=1S/C19H25ClFN5O/c1-3-25(4-2)19(27)18-13-26(23-22-18)14-7-6-10-24(11-14)12-15-16(20)8-5-9-17(15)21/h5,8-9,13-14H,3-4,6-7,10-12H2,1-2H3
• InChIKey: SAMCFSGRQYTMPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl}-N,N-diethyl-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(2-chloro-6-fluorobenzyl)-3-piperidinyl]-N,N-diethyl-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): 2.1173282
• LogD (pH = 7.4): 3.288388
• Log P: 3.3731174
• 摩尔折射率: 116.1795 cm^3
• 极化性: 39.42255 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: 5
• 质子供体: 0
• Log P: 3.96
• LOG S: -3.36
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4