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

• ChemBase编号: 598039
• 分子式: C19H29ClN4O3
• 平均质量: 396.91156
• 单一同位素质量: 396.19281849
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(=O)NC)CC2)cc1)Cl)NCCN(C)C
• Canonical SMILES: CNC(=O)CN1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NCCN(C)C
• InChI: InChI=1S/C19H29ClN4O3/c1-21-18(25)13-24-9-6-15(7-10-24)27-17-5-4-14(12-16(17)20)19(26)22-8-11-23(2)3/h4-5,12,15H,6-11,13H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: KMAFKBMQZFGVTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(methylcarbamoyl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(methylcarbamoyl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl}oxy)benzamide

理论计算性质

Provided by Chembridge

• Log P: 1.65
• LOG S: -3.5
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 107.5748 cm^3
• 极化性: 41.38632 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.237852
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.002504
• LogD (pH = 7.4): -0.8627301
• Log P: 0.43410298