1-{[2-(cyclopentyloxy)phenyl]methyl}-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 655549
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: c1(c(OC2CCCC2)cccc1)CN1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: c1ccc(cn1)CN1CCCN(CC1)Cc1ccccc1OC1CCCC1
• InChI: InChI=1S/C23H31N3O/c1-4-11-23(27-22-9-2-3-10-22)21(8-1)19-26-14-6-13-25(15-16-26)18-20-7-5-12-24-17-20/h1,4-5,7-8,11-12,17,22H,2-3,6,9-10,13-16,18-19H2
• InChIKey: OGKIBWFLIVXIAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(cyclopentyloxy)phenyl]methyl}-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-{[2-(cyclopentyloxy)phenyl]methyl}-4-(pyridin-3-ylmethyl)-1,4-diazepane
• 别名: 1-[2-(cyclopentyloxy)benzyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.49060497
• LogD (pH = 7.4): 2.2610064
• Log P: 3.5255532
• 摩尔折射率: 110.8483 cm^3
• 极化性: 43.42387 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -2.18
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6