6-[(3,5-dimethoxyphenyl)methoxy]-1-(propan-2-yl)-4-[1-(propan-2-yl)piperidin-4-yl]-1,4-diazepan-2-one

• ChemBase编号: 646750
• 分子式: C25H41N3O4
• 平均质量: 447.61074
• 单一同位素质量: 447.30970681
• SMILES: N1(C(=O)CN(C2CCN(CC2)C(C)C)CC(C1)OCc1cc(cc(c1)OC)OC)C(C)C
• Canonical SMILES: COc1cc(COC2CN(CC(=O)N(C2)C(C)C)C2CCN(CC2)C(C)C)cc(c1)OC
• InChI: InChI=1S/C25H41N3O4/c1-18(2)26-9-7-21(8-10-26)27-14-24(15-28(19(3)4)25(29)16-27)32-17-20-11-22(30-5)13-23(12-20)31-6/h11-13,18-19,21,24H,7-10,14-17H2,1-6H3
• InChIKey: QORHUMOTMQUEHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3,5-dimethoxyphenyl)methoxy]-1-(propan-2-yl)-4-[1-(propan-2-yl)piperidin-4-yl]-1,4-diazepan-2-one
• IUPAC传统名: 6-[(3,5-dimethoxyphenyl)methoxy]-1-isopropyl-4-(1-isopropylpiperidin-4-yl)-1,4-diazepan-2-one
• 别名: 6-[(3,5-dimethoxybenzyl)oxy]-1-isopropyl-4-(1-isopropyl-4-piperidinyl)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9451
• LogD (pH = 7.4): -0.12922867
• Log P: 2.1325316
• 摩尔折射率: 127.7579 cm^3
• 极化性: 50.161373 Å^3
• 极化表面积: 54.48 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: 6
• 质子供体: 0
• Log P: 4.12
• LOG S: -1.4
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 4