methyl 2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate

• ChemBase编号: 622788
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c(C(=O)OC)cccn1)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: COC(=O)c1cccnc1N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H22N4O2/c1-24-18(23)16-6-3-8-20-17(16)22-10-4-9-21(11-12-22)14-15-5-2-7-19-13-15/h2-3,5-8,13H,4,9-12,14H2,1H3
• InChIKey: LXDKQKLDLJJYIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
• 别名: methyl 2-[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]nicotinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.53381383
• LogD (pH = 7.4): 1.2269913
• Log P: 1.8754318
• 摩尔折射率: 94.0397 cm^3
• 极化性: 35.531467 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 1.14
• LOG S: -0.25
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5