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

• ChemBase编号: 501253
• 分子式: C22H30ClN3O3
• 平均质量: 419.9449
• 单一同位素质量: 419.19756952
• SMILES: c1(oc(cc1)C)CN1CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1ccc(o1)C)C
• InChI: InChI=1S/C22H30ClN3O3/c1-16-4-6-19(28-16)15-26-11-8-18(9-12-26)29-21-7-5-17(14-20(21)23)22(27)24-10-13-25(2)3/h4-7,14,18H,8-13,15H2,1-3H3,(H,24,27)
• InChIKey: YCTQFMUEJRNUJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(5-methyl-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): -2.7993472
• LogD (pH = 7.4): 0.70938826
• Log P: 2.5236673
• 摩尔折射率: 116.9245 cm^3
• 极化性: 44.695175 Å^3
• 极化表面积: 57.95 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: 5
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.02
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 7