2-{4-[(4-aminoazepan-1-yl)methyl]phenoxy}-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 618627
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)COc2ccc(CN3CCC(N)CCC3)cc2)CCCC1
• Canonical SMILES: NC1CCCN(CC1)Cc1ccc(cc1)OCC(=O)N1CCCC1
• InChI: InChI=1S/C19H29N3O2/c20-17-4-3-10-21(13-9-17)14-16-5-7-18(8-6-16)24-15-19(23)22-11-1-2-12-22/h5-8,17H,1-4,9-15,20H2
• InChIKey: GYEMGPGUPHGDEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-aminoazepan-1-yl)methyl]phenoxy}-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[(4-aminoazepan-1-yl)methyl]phenoxy}-1-(pyrrolidin-1-yl)ethanone
• 别名: 1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzyl]azepan-4-amine

理论计算性质

JChem

• Acid pKa: 16.586693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.7049675
• LogD (pH = 7.4): -2.638066
• Log P: 1.0097021
• 摩尔折射率: 96.3315 cm^3
• 极化性: 37.745754 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.55
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 5