1-(cyclohex-1-en-1-ylmethyl)-3-[4-(3-methylpiperidine-1-carbonyl)phenyl]urea

• ChemBase编号: 690638
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)c2ccc(NC(=O)NCC3=CCCCC3)cc2)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1ccc(cc1)NC(=O)NCC1=CCCCC1
• InChI: InChI=1S/C21H29N3O2/c1-16-6-5-13-24(15-16)20(25)18-9-11-19(12-10-18)23-21(26)22-14-17-7-3-2-4-8-17/h7,9-12,16H,2-6,8,13-15H2,1H3,(H2,22,23,26)
• InChIKey: SJWLPBVARPTQME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-1-en-1-ylmethyl)-3-[4-(3-methylpiperidine-1-carbonyl)phenyl]urea
• IUPAC传统名: 1-(cyclohex-1-en-1-ylmethyl)-3-[4-(3-methylpiperidine-1-carbonyl)phenyl]urea
• 别名: N-(cyclohex-1-en-1-ylmethyl)-N'-{4-[(3-methylpiperidin-1-yl)carbonyl]phenyl}urea

理论计算性质

JChem

• Acid pKa: 12.952207
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4010754
• LogD (pH = 7.4): 3.4010744
• Log P: 3.4010756
• 摩尔折射率: 106.4978 cm^3
• 极化性: 39.571976 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.73
• LOG S: -4.98
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4