N-(1-carbamoylcyclopentyl)-4-(pyrrolidin-1-ylmethyl)benzamide

• ChemBase编号: 765119
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C(=O)(NC1(C(=O)N)CCCC1)c1ccc(CN2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCC1)NC1(CCCC1)C(=O)N
• InChI: InChI=1S/C18H25N3O2/c19-17(23)18(9-1-2-10-18)20-16(22)15-7-5-14(6-8-15)13-21-11-3-4-12-21/h5-8H,1-4,9-13H2,(H2,19,23)(H,20,22)
• InChIKey: NVWBYCGQGHNNRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclopentyl)-4-(pyrrolidin-1-ylmethyl)benzamide
• IUPAC传统名: N-(1-carbamoylcyclopentyl)-4-(pyrrolidin-1-ylmethyl)benzamide
• 别名: N-[1-(aminocarbonyl)cyclopentyl]-4-(pyrrolidin-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.975309
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.59193
• LogD (pH = 7.4): -0.039306413
• Log P: 1.6486461
• 摩尔折射率: 90.4766 cm^3
• 极化性: 34.689976 Å^3
• 极化表面积: 75.43 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: 3
• 质子供体: 2
• Log P: 0.49
• LOG S: -1.92
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5