2-(4-{[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 340081
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(Cc2ncccc2)CCN(Cc2ccc(OCC(=O)O)cc2)CCC1
• Canonical SMILES: OC(=O)COc1ccc(cc1)CN1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C20H25N3O3/c24-20(25)16-26-19-7-5-17(6-8-19)14-22-10-3-11-23(13-12-22)15-18-4-1-2-9-21-18/h1-2,4-9H,3,10-16H2,(H,24,25)
• InChIKey: UKPWEZGSRJPFNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 4-{[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl}phenoxyacetic acid
• 别名: (4-{[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.0858555
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.029343
• LogD (pH = 7.4): -1.0226085
• Log P: -1.0100477
• 摩尔折射率: 99.9975 cm^3
• 极化性: 39.1015 Å^3
• 极化表面积: 65.9 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: 6
• 质子供体: 1
• Log P: 0.78
• LOG S: -3.23
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7