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

• ChemBase编号: 355401
• 分子式: C20H30ClN3O2
• 平均质量: 379.9241
• 单一同位素质量: 379.2026549
• SMILES: C(=O)(c1cc(c(OC2CCN(CC3CC3)CC2)cc1)Cl)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC1CC1)C
• InChI: InChI=1S/C20H30ClN3O2/c1-23(2)12-9-22-20(25)16-5-6-19(18(21)13-16)26-17-7-10-24(11-8-17)14-15-3-4-15/h5-6,13,15,17H,3-4,7-12,14H2,1-2H3,(H,22,25)
• InChIKey: JHRLEFHMYOLEDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.67398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.837932
• LogD (pH = 7.4): -0.5733461
• Log P: 2.3199635
• 摩尔折射率: 106.7133 cm^3
• 极化性: 41.2606 Å^3
• 极化表面积: 44.81 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: 3.16
• LOG S: -4.67
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8