1-({[1-(furan-2-ylmethyl)piperidin-4-yl]formamido}methyl)cyclopentane-1-carboxylic acid

• ChemBase编号: 710925
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C1(C(=O)O)(CNC(=O)C2CCN(Cc3occc3)CC2)CCCC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCC1(CCCC1)C(=O)O
• InChI: InChI=1S/C18H26N2O4/c21-16(19-13-18(17(22)23)7-1-2-8-18)14-5-9-20(10-6-14)12-15-4-3-11-24-15/h3-4,11,14H,1-2,5-10,12-13H2,(H,19,21)(H,22,23)
• InChIKey: VVFLDMPFIWMRPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[1-(furan-2-ylmethyl)piperidin-4-yl]formamido}methyl)cyclopentane-1-carboxylic acid
• IUPAC传统名: 1-({[1-(furan-2-ylmethyl)piperidin-4-yl]formamido}methyl)cyclopentane-1-carboxylic acid
• 别名: 1-[({[1-(2-furylmethyl)-4-piperidinyl]carbonyl}amino)methyl]cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1118045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0272815
• LogD (pH = 7.4): -1.0545166
• Log P: -1.018657
• 摩尔折射率: 89.3517 cm^3
• 极化性: 34.79805 Å^3
• 极化表面积: 82.78 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: 5
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.55
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 6