2,4-dimethyl-1-({3-[4-(piperidin-1-yl)butoxy]phenyl}methyl)-1,4-diazepane

• ChemBase编号: 770638
• 分子式: C23H39N3O
• 平均质量: 373.57526
• 单一同位素质量: 373.30931288
• SMILES: N1(C(CN(CCC1)C)C)Cc1cc(OCCCCN2CCCCC2)ccc1
• Canonical SMILES: CN1CCCN(C(C1)C)Cc1cccc(c1)OCCCCN1CCCCC1
• InChI: InChI=1S/C23H39N3O/c1-21-19-24(2)12-9-16-26(21)20-22-10-8-11-23(18-22)27-17-7-6-15-25-13-4-3-5-14-25/h8,10-11,18,21H,3-7,9,12-17,19-20H2,1-2H3
• InChIKey: DSHXZLSUASVRQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-1-({3-[4-(piperidin-1-yl)butoxy]phenyl}methyl)-1,4-diazepane
• IUPAC传统名: 2,4-dimethyl-1-({3-[4-(piperidin-1-yl)butoxy]phenyl}methyl)-1,4-diazepane
• 别名: 2,4-dimethyl-1-[3-(4-piperidin-1-ylbutoxy)benzyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.5118618
• LogD (pH = 7.4): -0.9590702
• Log P: 3.5269587
• 摩尔折射率: 116.0693 cm^3
• 极化性: 45.476906 Å^3
• 极化表面积: 18.95 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: 3.9
• LOG S: -4.25
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 8