3-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 819179
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: N1(CC2(CCNC2)O)CCN(Cc2ccncc2)CCC1
• Canonical SMILES: OC1(CNCC1)CN1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C16H26N4O/c21-16(4-7-18-13-16)14-20-9-1-8-19(10-11-20)12-15-2-5-17-6-3-15/h2-3,5-6,18,21H,1,4,7-14H2
• InChIKey: WGFJGYBKAGJRDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: 3-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}pyrrolidin-3-ol
• 别名: 3-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.016261
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.611022
• LogD (pH = 7.4): -4.5410066
• Log P: -0.57848537
• 摩尔折射率: 84.8322 cm^3
• 极化性: 33.428204 Å^3
• 极化表面积: 51.63 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: 5
• 质子供体: 2
• Log P: -0.7
• LOG S: 0.54
• 极化表面积: 51.63 Å^2
• 可自由旋转的化学键: 4