N-cyclopropyl-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperazine-2-carboxamide

• ChemBase编号: 784781
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(C(=O)NC2CC2)CNCC1)C(=O)c1ccc(CN2CCCC2)cc1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1ccc(cc1)CN1CCCC1)NC1CC1
• InChI: InChI=1S/C20H28N4O2/c25-19(22-17-7-8-17)18-13-21-9-12-24(18)20(26)16-5-3-15(4-6-16)14-23-10-1-2-11-23/h3-6,17-18,21H,1-2,7-14H2,(H,22,25)
• InChIKey: VATUGOFQFPZGDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[4-(1-pyrrolidinylmethyl)benzoyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.06318
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.1557207
• LogD (pH = 7.4): -1.1953634
• Log P: 0.6547417
• 摩尔折射率: 101.5289 cm^3
• 极化性: 39.171783 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.86
• LOG S: -2.38
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5