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

• ChemBase编号: 474471
• 分子式: C24H34ClN3O3
• 平均质量: 447.99806
• 单一同位素质量: 447.22886964
• SMILES: N1(C(=O)CC2=CCCCC2)CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)CC1=CCCCC1)C
• InChI: InChI=1S/C24H34ClN3O3/c1-27(2)15-12-26-24(30)19-8-9-22(21(25)17-19)31-20-10-13-28(14-11-20)23(29)16-18-6-4-3-5-7-18/h6,8-9,17,20H,3-5,7,10-16H2,1-2H3,(H,26,30)
• InChIKey: JFALIKWGXGMTCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-({1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}oxy)-N-[2-(dimethylamino)ethyl]benzamide
• IUPAC传统名: 3-chloro-4-({1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}oxy)-N-[2-(dimethylamino)ethyl]benzamide
• 别名: 3-chloro-4-{[1-(1-cyclohexen-1-ylacetyl)-4-piperidinyl]oxy}-N-[2-(dimethylamino)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.673978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22497468
• LogD (pH = 7.4): 1.5236024
• Log P: 2.6628048
• 摩尔折射率: 125.6698 cm^3
• 极化性: 48.075012 Å^3
• 极化表面积: 61.88 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: 3.12
• LOG S: -5.33
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7