1-(1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1,4-diazepan-5-one

• ChemBase编号: 575031
• 分子式: C21H28FN5O2
• 平均质量: 401.4777232
• 单一同位素质量: 401.22270338
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)F)CN1CCC(N2CCC(=O)NCC2)CC1
• Canonical SMILES: COc1ccc(cc1F)c1n[nH]cc1CN1CCC(CC1)N1CCNC(=O)CC1
• InChI: InChI=1S/C21H28FN5O2/c1-29-19-3-2-15(12-18(19)22)21-16(13-24-25-21)14-26-8-4-17(5-9-26)27-10-6-20(28)23-7-11-27/h2-3,12-13,17H,4-11,14H2,1H3,(H,23,28)(H,24,25)
• InChIKey: BNQSXYYXBQPOGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1,4-diazepan-5-one
• 别名: 1-(1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.279383
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.398997
• LogD (pH = 7.4): -0.9275611
• Log P: 1.2239436
• 摩尔折射率: 110.7169 cm^3
• 极化性: 43.311592 Å^3
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.31
• LOG S: -0.92
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 4