N-{1-[4-(dimethylamino)phenyl]propan-2-yl}-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 626749
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: C(=O)(NC(Cc1ccc(N(C)C)cc1)C)C1CCN(CC1)C(C)C
• Canonical SMILES: CC(Cc1ccc(cc1)N(C)C)NC(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H33N3O/c1-15(2)23-12-10-18(11-13-23)20(24)21-16(3)14-17-6-8-19(9-7-17)22(4)5/h6-9,15-16,18H,10-14H2,1-5H3,(H,21,24)
• InChIKey: CGMDZRLWGKHLAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(dimethylamino)phenyl]propan-2-yl}-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-{1-[4-(dimethylamino)phenyl]propan-2-yl}-1-isopropylpiperidine-4-carboxamide
• 别名: N-{2-[4-(dimethylamino)phenyl]-1-methylethyl}-1-isopropyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.167833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4841206
• LogD (pH = 7.4): 0.93181044
• Log P: 2.9911497
• 摩尔折射率: 102.4713 cm^3
• 极化性: 39.271107 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.22
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6