1-{3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]morpholin-4-yl}-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 512134
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(CC(=O)N2CCN(CCC2)C)COCC1)C(=O)CCc1ccncc1
• Canonical SMILES: CN1CCCN(CC1)C(=O)CC1COCCN1C(=O)CCc1ccncc1
• InChI: InChI=1S/C20H30N4O3/c1-22-9-2-10-23(12-11-22)20(26)15-18-16-27-14-13-24(18)19(25)4-3-17-5-7-21-8-6-17/h5-8,18H,2-4,9-16H2,1H3
• InChIKey: PPYOVPUMXGFJAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]morpholin-4-yl}-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]morpholin-4-yl}-3-(pyridin-4-yl)propan-1-one
• 别名: 1-methyl-4-({4-[3-(4-pyridinyl)propanoyl]-3-morpholinyl}acetyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0547395
• LogD (pH = 7.4): -1.1705766
• Log P: -0.41794863
• 摩尔折射率: 103.4851 cm^3
• 极化性: 40.242855 Å^3
• 极化表面积: 65.98 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: 0.39
• LOG S: -0.96
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5