N-[2-(2-chlorophenyl)-1-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 557085
• 分子式: C26H33ClN4O2
• 平均质量: 469.01882
• 单一同位素质量: 468.229204
• SMILES: c1(c(nn(c1)CC)C)CN1CCC(C(N(C(=O)c2occc2)C)Cc2c(Cl)cccc2)CC1
• Canonical SMILES: CCn1cc(c(n1)C)CN1CCC(CC1)C(N(C(=O)c1ccco1)C)Cc1ccccc1Cl
• InChI: InChI=1S/C26H33ClN4O2/c1-4-31-18-22(19(2)28-31)17-30-13-11-20(12-14-30)24(16-21-8-5-6-9-23(21)27)29(3)26(32)25-10-7-15-33-25/h5-10,15,18,20,24H,4,11-14,16-17H2,1-3H3
• InChIKey: JPQSPZXYRRZIHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)-1-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(2-chlorophenyl)-1-{1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• 别名: N-(2-(2-chlorophenyl)-1-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}ethyl)-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4464005
• LogD (pH = 7.4): 3.219661
• Log P: 4.136349
• 摩尔折射率: 144.2885 cm^3
• 极化性: 50.628365 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.7
• LOG S: -5.14
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 7