3-chloro-4-[(1-cycloheptylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]benzamide

• ChemBase编号: 730783
• 分子式: C23H36ClN3O2
• 平均质量: 422.00384
• 单一同位素质量: 421.24960509
• SMILES: N1(CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1)C1CCCCCC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C1CCCCCC1)C
• InChI: InChI=1S/C23H36ClN3O2/c1-26(2)16-13-25-23(28)18-9-10-22(21(24)17-18)29-20-11-14-27(15-12-20)19-7-5-3-4-6-8-19/h9-10,17,19-20H,3-8,11-16H2,1-2H3,(H,25,28)
• InChIKey: YQIKGERTZAPCOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-[(1-cycloheptylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]benzamide
• IUPAC传统名: 3-chloro-4-[(1-cycloheptylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]benzamide
• 别名: 3-chloro-4-[(1-cycloheptyl-4-piperidinyl)oxy]-N-[2-(dimethylamino)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.6739855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5477521
• LogD (pH = 7.4): 0.23356153
• Log P: 3.7832255
• 摩尔折射率: 120.3865 cm^3
• 极化性: 46.7814 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: 4.48
• LOG S: -4.64
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6