1-[(3-fluorophenyl)methyl]-5-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]piperidin-2-one

• ChemBase编号: 425579
• 分子式: C24H29FN4O2
• 平均质量: 424.5110632
• 单一同位素质量: 424.22745441
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(c3cc(ncc3)C)CCC2)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C24H29FN4O2/c1-18-14-22(8-9-26-18)27-10-3-11-28(13-12-27)24(31)20-6-7-23(30)29(17-20)16-19-4-2-5-21(25)15-19/h2,4-5,8-9,14-15,20H,3,6-7,10-13,16-17H2,1H3
• InChIKey: CVPWWXFMGHMXRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-5-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-5-[4-(2-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]piperidin-2-one
• 别名: 1-(3-fluorobenzyl)-5-{[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-2-piperidinone

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.49
• 极化表面积: 56.75 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23883206
• LogD (pH = 7.4): 0.43377993
• Log P: 1.6867692
• 摩尔折射率: 118.1347 cm^3
• 极化性: 44.651737 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4