1-[2-({[3-(cyclopentyloxy)phenyl]carbamoyl}amino)ethyl]piperidine-3-carboxamide

• ChemBase编号: 346860
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C1(C(=O)N)CN(CCNC(=O)Nc2cc(OC3CCCC3)ccc2)CCC1
• Canonical SMILES: O=C(Nc1cccc(c1)OC1CCCC1)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C20H30N4O3/c21-19(25)15-5-4-11-24(14-15)12-10-22-20(26)23-16-6-3-9-18(13-16)27-17-7-1-2-8-17/h3,6,9,13,15,17H,1-2,4-5,7-8,10-12,14H2,(H2,21,25)(H2,22,23,26)
• InChIKey: IHEKRIOEMRKAQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[3-(cyclopentyloxy)phenyl]carbamoyl}amino)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-({[3-(cyclopentyloxy)phenyl]carbamoyl}amino)ethyl]piperidine-3-carboxamide
• 别名: 1-{2-[({[3-(cyclopentyloxy)phenyl]amino}carbonyl)amino]ethyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.151195
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0250319
• LogD (pH = 7.4): 0.743061
• Log P: 1.7388374
• 摩尔折射率: 105.44 cm^3
• 极化性: 40.405502 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.32
• LOG S: -3.91
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7