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

• ChemBase编号: 697695
• 分子式: C25H31ClN4O2
• 平均质量: 454.99224
• 单一同位素质量: 454.21355393
• SMILES: c1(c(n(nc1)C)C)CN1CCC(C(N(C(=O)c2occc2)C)Cc2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1cnn(c1C)C)Cc1ccccc1Cl)C)c1ccco1
• InChI: InChI=1S/C25H31ClN4O2/c1-18-21(16-27-29(18)3)17-30-12-10-19(11-13-30)23(15-20-7-4-5-8-22(20)26)28(2)25(31)24-9-6-14-32-24/h4-9,14,16,19,23H,10-13,15,17H2,1-3H3
• InChIKey: KFYOOYCRSNXWMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)-1-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(2-chlorophenyl)-1-{1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• 别名: N-(2-(2-chlorophenyl)-1-{1-[(1,5-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): 1.0841221
• LogD (pH = 7.4): 2.8522875
• Log P: 3.8477323
• 摩尔折射率: 140.0981 cm^3
• 极化性: 48.790596 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: 3.17
• LOG S: -4.3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 7