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

• ChemBase编号: 357863
• 分子式: C23H34ClN3O3
• 平均质量: 435.98736
• 单一同位素质量: 435.22886964
• SMILES: N1(C(=O)CC2CCCC2)CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)CC1CCCC1)C
• InChI: InChI=1S/C23H34ClN3O3/c1-26(2)14-11-25-23(29)18-7-8-21(20(24)16-18)30-19-9-12-27(13-10-19)22(28)15-17-5-3-4-6-17/h7-8,16-17,19H,3-6,9-15H2,1-2H3,(H,25,29)
• InChIKey: LMQLAXWTKHHMLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-{[1-(2-cyclopentylacetyl)piperidin-4-yl]oxy}-N-[2-(dimethylamino)ethyl]benzamide
• IUPAC传统名: 3-chloro-4-{[1-(2-cyclopentylacetyl)piperidin-4-yl]oxy}-N-[2-(dimethylamino)ethyl]benzamide
• 别名: 3-chloro-4-{[1-(cyclopentylacetyl)-4-piperidinyl]oxy}-N-[2-(dimethylamino)ethyl]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): -0.2639641
• LogD (pH = 7.4): 1.4846132
• Log P: 2.6238155
• 摩尔折射率: 120.2188 cm^3
• 极化性: 46.481335 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -5.05
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7