3-chloro-4-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]benzamide

• ChemBase编号: 703516
• 分子式: C21H32ClN3O2
• 平均质量: 393.95068
• 单一同位素质量: 393.21830496
• SMILES: N1(CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1)C1CCCC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C21H32ClN3O2/c1-24(2)14-11-23-21(26)16-7-8-20(19(22)15-16)27-18-9-12-25(13-10-18)17-5-3-4-6-17/h7-8,15,17-18H,3-6,9-14H2,1-2H3,(H,23,26)
• InChIKey: YVXNAWHJPNEOSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]benzamide
• IUPAC传统名: 3-chloro-4-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]benzamide
• 别名: 3-chloro-4-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.673982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.357845
• LogD (pH = 7.4): -0.26607576
• Log P: 2.894088
• 摩尔折射率: 111.1845 cm^3
• 极化性: 43.100353 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 3.76
• LOG S: -5.28
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7