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

• ChemBase编号: 471648
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: N1(Cc2ccncc2)CCN(Cc2ccc(OC3CCCC3)cc2)CCC1
• Canonical SMILES: n1ccc(cc1)CN1CCCN(CC1)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C23H31N3O/c1-2-5-22(4-1)27-23-8-6-20(7-9-23)18-25-14-3-15-26(17-16-25)19-21-10-12-24-13-11-21/h6-13,22H,1-5,14-19H2
• InChIKey: MGPHDBGJQHVLCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(cyclopentyloxy)phenyl]methyl}-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-{[4-(cyclopentyloxy)phenyl]methyl}-4-(pyridin-4-ylmethyl)-1,4-diazepane
• 别名: 1-[4-(cyclopentyloxy)benzyl]-4-(pyridin-4-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): 0.29018798
• LogD (pH = 7.4): 2.0093162
• Log P: 3.5255532
• 摩尔折射率: 110.8483 cm^3
• 极化性: 43.42336 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