1-(carbamoylmethyl)-N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 588977
• 分子式: C18H27FN4O2
• 平均质量: 350.4309832
• 单一同位素质量: 350.21180434
• SMILES: C(=O)(NCC(c1ccc(cc1)F)N(C)C)C1CCN(CC(=O)N)CC1
• Canonical SMILES: CN(C(c1ccc(cc1)F)CNC(=O)C1CCN(CC1)CC(=O)N)C
• InChI: InChI=1S/C18H27FN4O2/c1-22(2)16(13-3-5-15(19)6-4-13)11-21-18(25)14-7-9-23(10-8-14)12-17(20)24/h3-6,14,16H,7-12H2,1-2H3,(H2,20,24)(H,21,25)
• InChIKey: QFHTYPSBJMWDSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.073967
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9318593
• LogD (pH = 7.4): -0.61363024
• Log P: 0.2966409
• 摩尔折射率: 95.514 cm^3
• 极化性: 36.840096 Å^3
• 极化表面积: 78.67 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: 2
• Log P: 0.42
• LOG S: -2.11
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 7