3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 640916
• 分子式: C23H32ClN3O3
• 平均质量: 433.97148
• 单一同位素质量: 433.21321958
• SMILES: c1(oc(cc1)CC)CN1CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NCCN(C)C
• InChI: InChI=1S/C23H32ClN3O3/c1-4-18-6-7-20(29-18)16-27-12-9-19(10-13-27)30-22-8-5-17(15-21(22)24)23(28)25-11-14-26(2)3/h5-8,15,19H,4,9-14,16H2,1-3H3,(H,25,28)
• InChIKey: DKGNCSOIUAHTRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(5-ethyl-2-furyl)methyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.673979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2129889
• LogD (pH = 7.4): 1.2858107
• Log P: 3.0461898
• 摩尔折射率: 121.4485 cm^3
• 极化性: 46.532776 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.14
• LOG S: -4.4
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 7