N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide

• ChemBase编号: 335774
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(Cc2cc(O)ccc2)CC(CNC(=O)C2CCCCC2)CC1
• Canonical SMILES: O=C(C1CCCCC1)NCC1CCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C19H28N2O2/c22-18-8-4-5-15(11-18)13-21-10-9-16(14-21)12-20-19(23)17-6-2-1-3-7-17/h4-5,8,11,16-17,22H,1-3,6-7,9-10,12-14H2,(H,20,23)
• InChIKey: POCNFWOJKNYEOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide
• IUPAC传统名: N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide
• 别名: N-{[1-(3-hydroxybenzyl)pyrrolidin-3-yl]methyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.478949
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.030005196
• LogD (pH = 7.4): 1.7220376
• Log P: 2.5551383
• 摩尔折射率: 92.7276 cm^3
• 极化性: 36.14799 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.14
• LOG S: -2.75
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5