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

• ChemBase编号: 727823
• 分子式: C19H30ClN3O2
• 平均质量: 367.9134
• 单一同位素质量: 367.2026549
• SMILES: N1(CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1)C(C)C
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(C)C)C
• InChI: InChI=1S/C19H30ClN3O2/c1-14(2)23-10-7-16(8-11-23)25-18-6-5-15(13-17(18)20)19(24)21-9-12-22(3)4/h5-6,13-14,16H,7-12H2,1-4H3,(H,21,24)
• InChIKey: SEMXFSQIUDYJFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-[(1-isopropylpiperidin-4-yl)oxy]benzamide
• 别名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-[(1-isopropyl-4-piperidinyl)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): -3.7696328
• LogD (pH = 7.4): -0.42188275
• Log P: 2.3127692
• 摩尔折射率: 103.9387 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.22
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5