1-({2-[3-(3-methylpiperidin-1-yl)propoxy]phenyl}methyl)-1,4-diazepan-5-one

• ChemBase编号: 345157
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C1(=O)NCCN(Cc2c(OCCCN3CC(CCC3)C)cccc2)CC1
• Canonical SMILES: CC1CCCN(C1)CCCOc1ccccc1CN1CCNC(=O)CC1
• InChI: InChI=1S/C21H33N3O2/c1-18-6-4-11-23(16-18)12-5-15-26-20-8-3-2-7-19(20)17-24-13-9-21(25)22-10-14-24/h2-3,7-8,18H,4-6,9-17H2,1H3,(H,22,25)
• InChIKey: MXNWTUILDMSADZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-[3-(3-methylpiperidin-1-yl)propoxy]phenyl}methyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-({2-[3-(3-methylpiperidin-1-yl)propoxy]phenyl}methyl)-1,4-diazepan-5-one
• 别名: 1-{2-[3-(3-methylpiperidin-1-yl)propoxy]benzyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.393253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.605469
• LogD (pH = 7.4): -0.6262154
• Log P: 2.0111191
• 摩尔折射率: 106.0959 cm^3
• 极化性: 41.43305 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.49
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7