1-[(3-fluorophenyl)methyl]-4-(4-methylpiperidine-4-carbonyl)-1,4-diazepan-6-ol

• ChemBase编号: 769664
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: N1(C(=O)C2(CCNCC2)C)CC(CN(Cc2cc(F)ccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C1(C)CCNCC1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H28FN3O2/c1-19(5-7-21-8-6-19)18(25)23-10-9-22(13-17(24)14-23)12-15-3-2-4-16(20)11-15/h2-4,11,17,21,24H,5-10,12-14H2,1H3
• InChIKey: HASYOMOJEILJBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-(4-methylpiperidine-4-carbonyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-(4-methylpiperidine-4-carbonyl)-1,4-diazepan-6-ol
• 别名: 1-(3-fluorobenzyl)-4-[(4-methylpiperidin-4-yl)carbonyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496648
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4245782
• LogD (pH = 7.4): -1.5661964
• Log P: 1.1606157
• 摩尔折射率: 96.0335 cm^3
• 极化性: 37.35245 Å^3
• 极化表面积: 55.81 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: 1.37
• LOG S: -2.92
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3