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

• ChemBase编号: 579460
• 分子式: C24H29ClN4O2
• 平均质量: 440.96566
• 单一同位素质量: 440.19790387
• SMILES: C(=O)(N(C(Cc1c(Cl)cccc1)C1CCN(Cc2cn(nc2)C)CC1)C)c1occc1
• Canonical SMILES: Cn1ncc(c1)CN1CCC(CC1)C(N(C(=O)c1ccco1)C)Cc1ccccc1Cl
• InChI: InChI=1S/C24H29ClN4O2/c1-27-16-18(15-26-27)17-29-11-9-19(10-12-29)22(14-20-6-3-4-7-21(20)25)28(2)24(30)23-8-5-13-31-23/h3-8,13,15-16,19,22H,9-12,14,17H2,1-2H3
• InChIKey: NKNHMJYUCURYDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)-1-{1-[(1-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-methylpyrazol-4-yl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• 别名: N-(2-(2-chlorophenyl)-1-{1-[(1-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): 1.0786134
• LogD (pH = 7.4): 2.8511243
• Log P: 3.648171
• 摩尔折射率: 134.9484 cm^3
• 极化性: 47.029503 Å^3
• 极化表面积: 54.51 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: 2.95
• LOG S: -4.13
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 7