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

• ChemBase编号: 515057
• 分子式: C21H30ClN3O4
• 平均质量: 423.9336
• 单一同位素质量: 423.19248414
• SMILES: C(=O)(N1CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1)C1OCCC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)C1CCCO1)C
• InChI: InChI=1S/C21H30ClN3O4/c1-24(2)12-9-23-20(26)15-5-6-18(17(22)14-15)29-16-7-10-25(11-8-16)21(27)19-4-3-13-28-19/h5-6,14,16,19H,3-4,7-13H2,1-2H3,(H,23,26)
• InChIKey: ZHQRMLJUNCTMEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6778661
• LogD (pH = 7.4): 0.07071036
• Log P: 1.2099128
• 摩尔折射率: 112.7822 cm^3
• 极化性: 43.527817 Å^3
• 极化表面积: 71.11 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: 1.67
• LOG S: -3.11
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6