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

• ChemBase编号: 459818
• 分子式: C19H30ClN3O2
• 平均质量: 367.9134
• 单一同位素质量: 367.2026549
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)CCC)cc1)Cl)NCCN(C)C
• Canonical SMILES: CCCN1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NCCN(C)C
• InChI: InChI=1S/C19H30ClN3O2/c1-4-10-23-11-7-16(8-12-23)25-18-6-5-15(14-17(18)20)19(24)21-9-13-22(2)3/h5-6,14,16H,4,7-13H2,1-3H3,(H,21,24)
• InChIKey: KLFHIHHVKRVJQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-[(1-propylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-[(1-propylpiperidin-4-yl)oxy]benzamide
• 别名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-[(1-propylpiperidin-4-yl)oxy]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): -3.6731138
• LogD (pH = 7.4): -0.33418557
• Log P: 2.4187167
• 摩尔折射率: 104.0439 cm^3
• 极化性: 40.146404 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: 3.33
• LOG S: -4.73
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8