N-(3-butoxyphenyl)-4-cyclopentyl-3-oxopiperazine-1-carboxamide

• ChemBase编号: 640812
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(N1CC(=O)N(CC1)C1CCCC1)Nc1cc(OCCCC)ccc1
• Canonical SMILES: CCCCOc1cccc(c1)NC(=O)N1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C20H29N3O3/c1-2-3-13-26-18-10-6-7-16(14-18)21-20(25)22-11-12-23(19(24)15-22)17-8-4-5-9-17/h6-7,10,14,17H,2-5,8-9,11-13,15H2,1H3,(H,21,25)
• InChIKey: BKJFFQPEGMFKIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-butoxyphenyl)-4-cyclopentyl-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(3-butoxyphenyl)-4-cyclopentyl-3-oxopiperazine-1-carboxamide
• 别名: N-(3-butoxyphenyl)-4-cyclopentyl-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.943761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7925603
• LogD (pH = 7.4): 2.7925591
• Log P: 2.7925603
• 摩尔折射率: 101.8723 cm^3
• 极化性: 38.876972 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.68
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6