6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[1-(pyridin-2-yl)piperidine-3-carbonyl]-1,4-diazepan-2-one

• ChemBase编号: 403568
• 分子式: C28H36N4O4
• 平均质量: 492.60984
• 单一同位素质量: 492.27365565
• SMILES: N1(C(=O)C2CN(c3ncccc3)CCC2)CC(=O)N(CC(C1)OCC1CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCC2CC2)CN(CC1=O)C(=O)C1CCCN(C1)c1ccccn1
• InChI: InChI=1S/C28H36N4O4/c1-35-24-8-4-6-22(14-24)15-31-17-25(36-20-21-10-11-21)18-32(19-27(31)33)28(34)23-7-5-13-30(16-23)26-9-2-3-12-29-26/h2-4,6,8-9,12,14,21,23,25H,5,7,10-11,13,15-20H2,1H3
• InChIKey: QODSYTBYGNZWQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[1-(pyridin-2-yl)piperidine-3-carbonyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-(cyclopropylmethoxy)-1-[(3-methoxyphenyl)methyl]-4-[1-(pyridin-2-yl)piperidine-3-carbonyl]-1,4-diazepan-2-one
• 别名: 6-(cyclopropylmethoxy)-1-(3-methoxybenzyl)-4-{[1-(2-pyridinyl)-3-piperidinyl]carbonyl}-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.40093
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.75482
• LogD (pH = 7.4): 2.5908575
• Log P: 2.634541
• 摩尔折射率: 137.9494 cm^3
• 极化性: 53.07679 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.94
• LOG S: -3.89
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7