N-[(3-fluorophenyl)methyl]-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 583061
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: N1(C(=O)NCc2cc(F)ccc2)C(CN2CCOCC2)CCCC1
• Canonical SMILES: Fc1cccc(c1)CNC(=O)N1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C18H26FN3O2/c19-16-5-3-4-15(12-16)13-20-18(23)22-7-2-1-6-17(22)14-21-8-10-24-11-9-21/h3-5,12,17H,1-2,6-11,13-14H2,(H,20,23)
• InChIKey: GFSIFTKEMPMLET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• 别名: N-(3-fluorobenzyl)-2-(4-morpholinylmethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.575998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.56108224
• LogD (pH = 7.4): 1.7862822
• Log P: 1.8846467
• 摩尔折射率: 91.5675 cm^3
• 极化性: 35.20521 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.06
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4