1-[(3-fluorophenyl)methyl]-4-[1-(2-methoxyethyl)piperidine-4-carbonyl]-1,4-diazepane

• ChemBase编号: 528517
• 分子式: C21H32FN3O2
• 平均质量: 377.4960832
• 单一同位素质量: 377.2478555
• SMILES: C(=O)(N1CCN(Cc2cc(F)ccc2)CCC1)C1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)C(=O)N1CCCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H32FN3O2/c1-27-15-14-23-10-6-19(7-11-23)21(26)25-9-3-8-24(12-13-25)17-18-4-2-5-20(22)16-18/h2,4-5,16,19H,3,6-15,17H2,1H3
• InChIKey: GROZFCRVHHNNJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-[1-(2-methoxyethyl)piperidine-4-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-[1-(2-methoxyethyl)piperidine-4-carbonyl]-1,4-diazepane
• 别名: 1-(3-fluorobenzyl)-4-{[1-(2-methoxyethyl)piperidin-4-yl]carbonyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.173253
• LogD (pH = 7.4): 0.06887328
• Log P: 1.6309685
• 摩尔折射率: 106.7736 cm^3
• 极化性: 41.100502 Å^3
• 极化表面积: 36.02 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: 1.88
• LOG S: -3.56
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6