1-[2-(3-fluorophenyl)ethyl]-5-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]piperidin-2-one

• ChemBase编号: 539667
• 分子式: C25H31FN4O2
• 平均质量: 438.5376432
• 单一同位素质量: 438.24310447
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(Cc3cnccc3)CCC2)C1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C25H31FN4O2/c26-23-6-1-4-20(16-23)9-13-30-19-22(7-8-24(30)31)25(32)29-12-3-11-28(14-15-29)18-21-5-2-10-27-17-21/h1-2,4-6,10,16-17,22H,3,7-9,11-15,18-19H2
• InChIKey: SJHDPKXEDJHFMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-5-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-5-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]piperidin-2-one
• 别名: 1-[2-(3-fluorophenyl)ethyl]-5-{[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.19275269
• LogD (pH = 7.4): 1.3891242
• Log P: 1.6774132
• 摩尔折射率: 122.4123 cm^3
• 极化性: 46.94719 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.06
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6