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

• ChemBase编号: 551001
• 分子式: C22H34ClN3O2
• 平均质量: 407.97726
• 单一同位素质量: 407.23395502
• SMILES: N1(C(CC2CC2)C)CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(CC1CC1)C)C
• InChI: InChI=1S/C22H34ClN3O2/c1-16(14-17-4-5-17)26-11-8-19(9-12-26)28-21-7-6-18(15-20(21)23)22(27)24-10-13-25(2)3/h6-7,15-17,19H,4-5,8-14H2,1-3H3,(H,24,27)
• InChIKey: BXVLMHFZWWYKTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1750147
• LogD (pH = 7.4): -0.15819035
• Log P: 3.1031535
• 摩尔折射率: 115.8101 cm^3
• 极化性: 44.94064 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 3.96
• LOG S: -4.08
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8