(3R,5S)-5-(3-fluorophenoxymethyl)-N-(3-methoxypropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 830820
• 分子式: C23H30FN3O3
• 平均质量: 415.5010032
• 单一同位素质量: 415.22712006
• SMILES: [C@H]1(C(=O)NCCCOC)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1ccncc1
• Canonical SMILES: COCCCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)F)CN(C1)Cc1ccncc1
• InChI: InChI=1S/C23H30FN3O3/c1-29-11-3-8-26-23(28)20-12-19(17-30-22-5-2-4-21(24)13-22)15-27(16-20)14-18-6-9-25-10-7-18/h2,4-7,9-10,13,19-20H,3,8,11-12,14-17H2,1H3,(H,26,28)/t19-,20+/m0/s1
• InChIKey: IKFPMHJATAQRQU-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-(3-fluorophenoxymethyl)-N-(3-methoxypropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-(3-fluorophenoxymethyl)-N-(3-methoxypropyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-5-[(3-fluorophenoxy)methyl]-N-(3-methoxypropyl)-1-(4-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.86649
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0755738
• LogD (pH = 7.4): 0.6781779
• Log P: 1.8024105
• 摩尔折射率: 114.0773 cm^3
• 极化性: 44.1599 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.35
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 9