3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 386350
• 分子式: C22H28ClN3O4
• 平均质量: 433.92842
• 单一同位素质量: 433.17683407
• SMILES: C(=O)(c1c(cco1)C)N1CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)c1occc1C)C
• InChI: InChI=1S/C22H28ClN3O4/c1-15-8-13-29-20(15)22(28)26-10-6-17(7-11-26)30-19-5-4-16(14-18(19)23)21(27)24-9-12-25(2)3/h4-5,8,13-14,17H,6-7,9-12H2,1-3H3,(H,24,27)
• InChIKey: BAMNFTDXGKWKLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(3-methyl-2-furoyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.673978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6936559
• LogD (pH = 7.4): 1.0549207
• Log P: 2.194123
• 摩尔折射率: 117.1451 cm^3
• 极化性: 44.213577 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -4.82
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6