4-(2-chloro-4-{[2-(dimethylamino)ethyl]carbamoyl}phenoxy)-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 482800
• 分子式: C19H29ClN4O3
• 平均质量: 396.91156
• 单一同位素质量: 396.19281849
• SMILES: C(=O)(N1CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1)N(C)C
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)N(C)C)C
• InChI: InChI=1S/C19H29ClN4O3/c1-22(2)12-9-21-18(25)14-5-6-17(16(20)13-14)27-15-7-10-24(11-8-15)19(26)23(3)4/h5-6,13,15H,7-12H2,1-4H3,(H,21,25)
• InChIKey: SDBIRKGQYLVTDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-chloro-4-{[2-(dimethylamino)ethyl]carbamoyl}phenoxy)-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 4-(2-chloro-4-{[2-(dimethylamino)ethyl]carbamoyl}phenoxy)-N,N-dimethylpiperidine-1-carboxamide
• 别名: 4-[2-chloro-4-({[2-(dimethylamino)ethyl]amino}carbonyl)phenoxy]-N,N-dimethylpiperidine-1-carboxamide

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): -2.0076919
• LogD (pH = 7.4): -0.25911525
• Log P: 0.8800872
• 摩尔折射率: 107.5126 cm^3
• 极化性: 41.007214 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.92
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6