1-(1,4-dioxan-2-ylmethyl)-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 484151
• 分子式: C23H27FN2O3
• 平均质量: 398.4704832
• 单一同位素质量: 398.20057095
• SMILES: C(=O)(Nc1cc(c2cc(F)ccc2)ccc1)C1CCN(CC2OCCOC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CC1COCCO1)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C23H27FN2O3/c24-20-5-1-3-18(13-20)19-4-2-6-21(14-19)25-23(27)17-7-9-26(10-8-17)15-22-16-28-11-12-29-22/h1-6,13-14,17,22H,7-12,15-16H2,(H,25,27)
• InChIKey: AGJWVOHNGLQRRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dioxan-2-ylmethyl)-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(1,4-dioxan-2-ylmethyl)-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-(1,4-dioxan-2-ylmethyl)-N-(3'-fluorobiphenyl-3-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.88497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29270685
• LogD (pH = 7.4): 2.0121956
• Log P: 3.2818005
• 摩尔折射率: 111.7881 cm^3
• 极化性: 43.826946 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.8
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5