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

• ChemBase编号: 648105
• 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)C1COCC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)C1COCC1)C
• InChI: InChI=1S/C21H30ClN3O4/c1-24(2)11-8-23-20(26)15-3-4-19(18(22)13-15)29-17-5-9-25(10-6-17)21(27)16-7-12-28-14-16/h3-4,13,16-17H,5-12,14H2,1-2H3,(H,23,26)
• InChIKey: OZHMKVXKKBCATO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.989154
• LogD (pH = 7.4): -0.24057727
• Log P: 0.89862514
• 摩尔折射率: 113.0382 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: 1.18
• LOG S: -3.04
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6