4-[(3-methylphenyl)methyl]-1-[1-(pyridin-2-yl)piperidine-3-carbonyl]-1,4-diazepan-5-one

• ChemBase编号: 788722
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: C(=O)(C1CN(c2ncccc2)CCC1)N1CCC(=O)N(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CCC1=O)C(=O)C1CCCN(C1)c1ccccn1
• InChI: InChI=1S/C24H30N4O2/c1-19-6-4-7-20(16-19)17-28-15-14-26(13-10-23(28)29)24(30)21-8-5-12-27(18-21)22-9-2-3-11-25-22/h2-4,6-7,9,11,16,21H,5,8,10,12-15,17-18H2,1H3
• InChIKey: DZRPUYWGCGJFNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methylphenyl)methyl]-1-[1-(pyridin-2-yl)piperidine-3-carbonyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(3-methylphenyl)methyl]-1-[1-(pyridin-2-yl)piperidine-3-carbonyl]-1,4-diazepan-5-one
• 别名: 4-(3-methylbenzyl)-1-{[1-(2-pyridinyl)-3-piperidinyl]carbonyl}-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8695564
• LogD (pH = 7.4): 2.705594
• Log P: 2.7492776
• 摩尔折射率: 118.5711 cm^3
• 极化性: 44.983265 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.97
• LOG S: -3.63
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4