1-(azepan-1-yl)-3-{3-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenoxy}propan-2-ol

• ChemBase编号: 330447
• 分子式: C26H43N3O2
• 平均质量: 429.63852
• 单一同位素质量: 429.33552763
• SMILES: N1(CCN(Cc2cc(OCC(CN3CCCCCC3)O)ccc2)CCC1)C1CCCC1
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CN1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H43N3O2/c30-25(21-27-13-5-1-2-6-14-27)22-31-26-12-7-9-23(19-26)20-28-15-8-16-29(18-17-28)24-10-3-4-11-24/h7,9,12,19,24-25,30H,1-6,8,10-11,13-18,20-22H2
• InChIKey: HLPAWRQDAANIRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-3-{3-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenoxy}propan-2-ol
• IUPAC传统名: 1-(azepan-1-yl)-3-{3-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenoxy}propan-2-ol
• 别名: 1-(1-azepanyl)-3-{3-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenoxy}-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2140274
• LogD (pH = 7.4): -0.81020314
• Log P: 3.7019968
• 摩尔折射率: 129.1172 cm^3
• 极化性: 50.866985 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.58
• LOG S: -2.66
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8