N-[2-(2-chlorophenyl)-1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 836610
• 分子式: C27H35ClN4O2
• 平均质量: 483.0454
• 单一同位素质量: 482.24485406
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(C(N(C(=O)c2occc2)C)Cc2c(Cl)cccc2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(CC1)C(N(C(=O)c1ccco1)C)Cc1ccccc1Cl)C
• InChI: InChI=1S/C27H35ClN4O2/c1-5-32-20(3)23(19(2)29-32)18-31-14-12-21(13-15-31)25(17-22-9-6-7-10-24(22)28)30(4)27(33)26-11-8-16-34-26/h6-11,16,21,25H,5,12-15,17-18H2,1-4H3
• InChIKey: AEVDEMNGPTXRQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)-1-{1-[(1-ethyl-3,5-dimethyl-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-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• 别名: N-(2-(2-chlorophenyl)-1-{1-[(1-ethyl-3,5-dimethyl-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): 1.4566326
• LogD (pH = 7.4): 3.2074957
• Log P: 4.3359103
• 摩尔折射率: 149.4382 cm^3
• 极化性: 52.390015 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: 3.92
• LOG S: -5.21
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 7