3-chloro-N-[2-(dimethylamino)ethyl]-4-[(1-{spiro[2.3]hexane-1-carbonyl}piperidin-4-yl)oxy]benzamide

• ChemBase编号: 409887
• 分子式: C23H32ClN3O3
• 平均质量: 433.97148
• 单一同位素质量: 433.21321958
• SMILES: C1(C2(C1)CCC2)C(=O)N1CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)C1CC21CCC2)C
• InChI: InChI=1S/C23H32ClN3O3/c1-26(2)13-10-25-21(28)16-4-5-20(19(24)14-16)30-17-6-11-27(12-7-17)22(29)18-15-23(18)8-3-9-23/h4-5,14,17-18H,3,6-13,15H2,1-2H3,(H,25,28)
• InChIKey: RTDAYNSCVLUNBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-[(1-{spiro[2.3]hexane-1-carbonyl}piperidin-4-yl)oxy]benzamide
• IUPAC传统名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-[(1-{spiro[2.3]hexane-1-carbonyl}piperidin-4-yl)oxy]benzamide
• 别名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-{[1-(spiro[2.3]hex-1-ylcarbonyl)-4-piperidinyl]oxy}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): -0.7737944
• LogD (pH = 7.4): 0.97478336
• Log P: 2.1139858
• 摩尔折射率: 118.2642 cm^3
• 极化性: 45.759617 Å^3
• 极化表面积: 61.88 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: 1.98
• LOG S: -5.13
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6