N-[2-(4-fluorophenyl)-1-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]-2-methoxy-N-methylacetamide

• ChemBase编号: 349085
• 分子式: C27H33FN4O2
• 平均质量: 464.5749232
• 单一同位素质量: 464.25875454
• SMILES: n1(c(CN2CCC(C(N(C(=O)COC)C)Cc3ccc(F)cc3)CC2)ccc1)c1ncccc1
• Canonical SMILES: COCC(=O)N(C(C1CCN(CC1)Cc1cccn1c1ccccn1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C27H33FN4O2/c1-30(27(33)20-34-2)25(18-21-8-10-23(28)11-9-21)22-12-16-31(17-13-22)19-24-6-5-15-32(24)26-7-3-4-14-29-26/h3-11,14-15,22,25H,12-13,16-20H2,1-2H3
• InChIKey: QXNJUVOHKKBGNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-1-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]-2-methoxy-N-methylacetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-1-(1-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]-2-methoxy-N-methylacetamide
• 别名: N-[2-(4-fluorophenyl)-1-(1-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)ethyl]-2-methoxy-N-methylacetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 19.831573
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1103605
• LogD (pH = 7.4): 2.8750439
• Log P: 3.9287305
• 摩尔折射率: 142.6351 cm^3
• 极化性: 50.777508 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 9

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.61
• LOG S: -3.33
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8