N-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-1-methylazepane-2-carboxamide

• ChemBase编号: 406004
• 分子式: C20H29F2N3O
• 平均质量: 365.4605664
• 单一同位素质量: 365.227869
• SMILES: C(=O)(C1N(C)CCCCC1)NC1CCN(Cc2cc(c(cc2)F)F)CC1
• Canonical SMILES: CN1CCCCCC1C(=O)NC1CCN(CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H29F2N3O/c1-24-10-4-2-3-5-19(24)20(26)23-16-8-11-25(12-9-16)14-15-6-7-17(21)18(22)13-15/h6-7,13,16,19H,2-5,8-12,14H2,1H3,(H,23,26)
• InChIKey: GXZUBYIBFCQJJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-1-methylazepane-2-carboxamide
• IUPAC传统名: N-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-1-methylazepane-2-carboxamide
• 别名: N-[1-(3,4-difluorobenzyl)piperidin-4-yl]-1-methylazepane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.525156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.694815
• LogD (pH = 7.4): 1.5726323
• Log P: 2.6284604
• 摩尔折射率: 99.7764 cm^3
• 极化性: 38.23882 Å^3
• 极化表面积: 35.58 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: 2.23
• LOG S: -3.77
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4