2-(4-acetyl-4-phenylpiperidine-1-carbonyl)pyrrolidine-1-carboxamide

• ChemBase编号: 429937
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(C(=O)N2CCC(CC2)(C(=O)C)c2ccccc2)CCC1)C(=O)N
• Canonical SMILES: O=C(C1CCCN1C(=O)N)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C19H25N3O3/c1-14(23)19(15-6-3-2-4-7-15)9-12-21(13-10-19)17(24)16-8-5-11-22(16)18(20)25/h2-4,6-7,16H,5,8-13H2,1H3,(H2,20,25)
• InChIKey: XYENHPNCEGTJJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-4-phenylpiperidine-1-carbonyl)pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(4-acetyl-4-phenylpiperidine-1-carbonyl)pyrrolidine-1-carboxamide
• 别名: 2-[(4-acetyl-4-phenyl-1-piperidinyl)carbonyl]-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.483527
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9122193
• LogD (pH = 7.4): 0.9122193
• Log P: 0.9122193
• 摩尔折射率: 94.4515 cm^3
• 极化性: 36.449707 Å^3
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.95
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 3