4-methyl-1-({3-[4-(piperidin-1-yl)butoxy]phenyl}methyl)-1,4-diazepan-5-one

• ChemBase编号: 498915
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C1(=O)N(CCN(CC1)Cc1cc(OCCCCN2CCCCC2)ccc1)C
• Canonical SMILES: CN1CCN(CCC1=O)Cc1cccc(c1)OCCCCN1CCCCC1
• InChI: InChI=1S/C22H35N3O2/c1-23-15-16-25(14-10-22(23)26)19-20-8-7-9-21(18-20)27-17-6-5-13-24-11-3-2-4-12-24/h7-9,18H,2-6,10-17,19H2,1H3
• InChIKey: AFMMJYVWEUIGAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-({3-[4-(piperidin-1-yl)butoxy]phenyl}methyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-methyl-1-({3-[4-(piperidin-1-yl)butoxy]phenyl}methyl)-1,4-diazepan-5-one
• 别名: 4-methyl-1-[3-(4-piperidin-1-ylbutoxy)benzyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6745675
• LogD (pH = 7.4): -0.81159437
• Log P: 2.387185
• 摩尔折射率: 111.1656 cm^3
• 极化性: 43.276577 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.4
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8