1-[2-methyl-2-(morpholin-4-yl)propyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 839488
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: N1(C(CN2CCN(Cc3ncccc3)CCC2)(C)C)CCOCC1
• Canonical SMILES: CC(N1CCOCC1)(CN1CCCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C19H32N4O/c1-19(2,23-12-14-24-15-13-23)17-22-9-5-8-21(10-11-22)16-18-6-3-4-7-20-18/h3-4,6-7H,5,8-17H2,1-2H3
• InChIKey: PMDKPADMKBKNNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-2-(morpholin-4-yl)propyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-[2-methyl-2-(morpholin-4-yl)propyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
• 别名: 1-(2-methyl-2-morpholin-4-ylpropyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4851093
• LogD (pH = 7.4): -1.0435113
• Log P: 1.1828171
• 摩尔折射率: 98.9877 cm^3
• 极化性: 39.035725 Å^3
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.64
• LOG S: 0.14
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 5