7-[4-(3-chlorophenoxy)piperidine-1-carbonyl]-1,3-diazepane-2,4-dione

• ChemBase编号: 733733
• 分子式: C17H20ClN3O4
• 平均质量: 365.8114
• 单一同位素质量: 365.11423382
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)N1CCC(Oc2cc(Cl)ccc2)CC1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)N1CCC(CC1)Oc1cccc(c1)Cl
• InChI: InChI=1S/C17H20ClN3O4/c18-11-2-1-3-13(10-11)25-12-6-8-21(9-7-12)16(23)14-4-5-15(22)20-17(24)19-14/h1-3,10,12,14H,4-9H2,(H2,19,20,22,24)
• InChIKey: JYSWTBADSKJFDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-(3-chlorophenoxy)piperidine-1-carbonyl]-1,3-diazepane-2,4-dione
• IUPAC传统名: 7-[4-(3-chlorophenoxy)piperidine-1-carbonyl]-1,3-diazepane-2,4-dione
• 别名: 7-{[4-(3-chlorophenoxy)piperidin-1-yl]carbonyl}-1,3-diazepane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.425714
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.66205794
• LogD (pH = 7.4): 0.662018
• Log P: 0.6620585
• 摩尔折射率: 90.735 cm^3
• 极化性: 35.415257 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.53
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3