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

• ChemBase编号: 446429
• 分子式: C22H28FN5O2
• 平均质量: 413.4884232
• 单一同位素质量: 413.22270338
• SMILES: c1(nnn(c1)CC1CN(C(=O)/C=C\c2cc(F)ccc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCN(C1)C(=O)/C=C\c1cccc(c1)F)CC
• InChI: InChI=1S/C22H28FN5O2/c1-3-26(4-2)22(30)20-16-28(25-24-20)15-18-8-6-12-27(14-18)21(29)11-10-17-7-5-9-19(23)13-17/h5,7,9-11,13,16,18H,3-4,6,8,12,14-15H2,1-2H3/b11-10-
• InChIKey: AGBLAXSNZXBVFR-KHPPLWFESA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-({1-[(2Z)-3-(3-fluorophenyl)prop-2-enoyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-({1-[(2Z)-3-(3-fluorophenyl)prop-2-enoyl]piperidin-3-yl}methyl)-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-({1-[(2Z)-3-(3-fluorophenyl)-2-propenoyl]-3-piperidinyl}methyl)-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): 2.6756794
• LogD (pH = 7.4): 2.6756806
• Log P: 2.6756806
• 摩尔折射率: 126.3895 cm^3
• 极化性: 42.641518 Å^3
• 极化表面积: 71.33 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: 3.44
• LOG S: -4.52
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5