4-phenoxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one

• ChemBase编号: 714608
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)CCCOc2ccccc2)CCN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccnc1)CCCOc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c25-21(10-5-16-26-20-8-2-1-3-9-20)24-13-6-12-23(14-15-24)18-19-7-4-11-22-17-19/h1-4,7-9,11,17H,5-6,10,12-16,18H2
• InChIKey: VLMFSXBVIBVLJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenoxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
• IUPAC传统名: 4-phenoxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
• 别名: 1-(4-phenoxybutanoyl)-4-(3-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0719662
• LogD (pH = 7.4): 1.5455062
• Log P: 1.8735213
• 摩尔折射率: 103.047 cm^3
• 极化性: 40.123405 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.4
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7