1-(2-methylpyridin-4-yl)-4-(pyrrolidin-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 740939
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: N1(c2cc(ncc2)C)CCN(CC2CNCC2)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)CC1CCNC1
• InChI: InChI=1S/C16H26N4/c1-14-11-16(4-6-18-14)20-8-2-7-19(9-10-20)13-15-3-5-17-12-15/h4,6,11,15,17H,2-3,5,7-10,12-13H2,1H3
• InChIKey: YBNKCFAOPSASNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyridin-4-yl)-4-(pyrrolidin-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(2-methylpyridin-4-yl)-4-(pyrrolidin-3-ylmethyl)-1,4-diazepane
• 别名: 1-(2-methyl-4-pyridinyl)-4-(3-pyrrolidinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.238877
• LogD (pH = 7.4): -4.2823105
• Log P: 0.60341376
• 摩尔折射率: 84.1113 cm^3
• 极化性: 32.35435 Å^3
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -1.44
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 3