2-[methyl(1-methylpiperidin-4-yl)amino]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

• ChemBase编号: 770894
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N(C1CCN(CC1)C)(CC(=O)NCC1Cc2c(OCC1)cccc2)C
• Canonical SMILES: CN1CCC(CC1)N(CC(=O)NCC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C20H31N3O2/c1-22-10-7-18(8-11-22)23(2)15-20(24)21-14-16-9-12-25-19-6-4-3-5-17(19)13-16/h3-6,16,18H,7-15H2,1-2H3,(H,21,24)
• InChIKey: MGUBIZDDFIYYDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(1-methylpiperidin-4-yl)amino]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• IUPAC传统名: 2-[methyl(1-methylpiperidin-4-yl)amino]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• 别名: N~2~-methyl-N~2~-(1-methylpiperidin-4-yl)-N~1~-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 15.7053385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9787982
• LogD (pH = 7.4): -0.63225186
• Log P: 1.303164
• 摩尔折射率: 101.4145 cm^3
• 极化性: 39.591644 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.79
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5