1-[2-methyl-2-(morpholin-4-yl)propyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 722361
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: N1(c2c(cncc2)C)CCN(CC(N2CCOCC2)(C)C)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C19H32N4O/c1-17-15-20-6-5-18(17)22-8-4-7-21(9-10-22)16-19(2,3)23-11-13-24-14-12-23/h5-6,15H,4,7-14,16H2,1-3H3
• InChIKey: NZJLJCOBVYSONR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-2-(morpholin-4-yl)propyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-[2-methyl-2-(morpholin-4-yl)propyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-[2-methyl-2-(4-morpholinyl)propyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4653685
• LogD (pH = 7.4): -0.8089827
• Log P: 1.7814137
• 摩尔折射率: 100.437 cm^3
• 极化性: 38.5632 Å^3
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.36
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 4