N-[2-(dimethylamino)ethyl]-3-({1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide

• ChemBase编号: 830212
• 分子式: C24H35N3O4
• 平均质量: 429.5524
• 单一同位素质量: 429.26275662
• SMILES: c1(cc(C(=O)NCCN(C)C)ccc1OC)OC1CCN(Cc2oc(cc2)CC)CC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)Cc1ccc(o1)CC)C(=O)NCCN(C)C
• InChI: InChI=1S/C24H35N3O4/c1-5-19-7-8-21(30-19)17-27-13-10-20(11-14-27)31-23-16-18(6-9-22(23)29-4)24(28)25-12-15-26(2)3/h6-9,16,20H,5,10-15,17H2,1-4H3,(H,25,28)
• InChIKey: KXZZMOSNWILXGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-({1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-({1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• 别名: N-[2-(dimethylamino)ethyl]-3-({1-[(5-ethyl-2-furyl)methyl]-4-piperidinyl}oxy)-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.692814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9473462
• LogD (pH = 7.4): 0.546404
• Log P: 2.2844737
• 摩尔折射率: 123.1069 cm^3
• 极化性: 47.159176 Å^3
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.61
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 7