1-cyclopropyl-N-[1-(3-methylphenyl)piperidin-4-yl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 838248
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(CC(C(=O)NC2CCN(c3cc(ccc3)C)CC2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NC1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C21H29N3O2/c1-15-3-2-4-19(13-15)23-11-9-17(10-12-23)22-21(26)16-5-8-20(25)24(14-16)18-6-7-18/h2-4,13,16-18H,5-12,14H2,1H3,(H,22,26)
• InChIKey: DDKUFRUFZHFAAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[1-(3-methylphenyl)piperidin-4-yl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[1-(3-methylphenyl)piperidin-4-yl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopropyl-N-[1-(3-methylphenyl)-4-piperidinyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.822899
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4953115
• LogD (pH = 7.4): 1.7758725
• Log P: 1.7809331
• 摩尔折射率: 102.7624 cm^3
• 极化性: 39.246063 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.98
• LOG S: -4.06
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4