1-[(3-methoxyphenyl)methyl]-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]piperidin-2-one

• ChemBase编号: 571110
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(c3ncccn3)CCC2)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C23H29N5O3/c1-31-20-6-2-5-18(15-20)16-28-17-19(7-8-21(28)29)22(30)26-11-4-12-27(14-13-26)23-24-9-3-10-25-23/h2-3,5-6,9-10,15,19H,4,7-8,11-14,16-17H2,1H3
• InChIKey: LARKDMSHXRDDHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]piperidin-2-one
• 别名: 1-(3-methoxybenzyl)-5-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2257904
• LogD (pH = 7.4): 1.2279464
• Log P: 1.2279739
• 摩尔折射率: 118.5572 cm^3
• 极化性: 44.86368 Å^3
• 极化表面积: 78.87 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: 0.69
• LOG S: -1.73
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4