N-cyclopropyl-3-{1-[4-(dimethylamino)benzoyl]piperidin-3-yl}propanamide

• ChemBase编号: 751979
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)C(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C20H29N3O2/c1-22(2)18-10-6-16(7-11-18)20(25)23-13-3-4-15(14-23)5-12-19(24)21-17-8-9-17/h6-7,10-11,15,17H,3-5,8-9,12-14H2,1-2H3,(H,21,24)
• InChIKey: SDIUTPMCXYVBOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[4-(dimethylamino)benzoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[4-(dimethylamino)benzoyl]piperidin-3-yl}propanamide
• 别名: N-cyclopropyl-3-{1-[4-(dimethylamino)benzoyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.577012
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0418253
• LogD (pH = 7.4): 2.0457642
• Log P: 2.0458145
• 摩尔折射率: 100.7695 cm^3
• 极化性: 37.989513 Å^3
• 极化表面积: 52.65 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1
• Log P: 1.38
• LOG S: -4.64
• 极化表面积: 52.65 Å^2