N-(cyclohex-1-en-1-ylmethyl)-4-(pyrrolidin-1-ylmethyl)benzamide

• ChemBase编号: 792873
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: C(=O)(NCC1=CCCCC1)c1ccc(CN2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCC1)NCC1=CCCCC1
• InChI: InChI=1S/C19H26N2O/c22-19(20-14-16-6-2-1-3-7-16)18-10-8-17(9-11-18)15-21-12-4-5-13-21/h6,8-11H,1-5,7,12-15H2,(H,20,22)
• InChIKey: MFADYNAQCBBTHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-4-(pyrrolidin-1-ylmethyl)benzamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-4-(pyrrolidin-1-ylmethyl)benzamide
• 别名: N-(cyclohex-1-en-1-ylmethyl)-4-(pyrrolidin-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.942907
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.059996687
• LogD (pH = 7.4): 1.4916757
• Log P: 3.181414
• 摩尔折射率: 92.6348 cm^3
• 极化性: 35.09913 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.2
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5