(3R,5S)-5-(3-fluorophenoxymethyl)-N-[3-(morpholin-4-yl)propyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 535868
• 分子式: C31H38FN3O3
• 平均质量: 519.6501232
• 单一同位素质量: 519.28972031
• SMILES: [C@H]1(C(=O)NCCCN2CCOCC2)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2cccc(c2)F)CN(C1)Cc1ccc2c(c1)cccc2)NCCCN1CCOCC1
• InChI: InChI=1S/C31H38FN3O3/c32-29-7-3-8-30(19-29)38-23-25-18-28(31(36)33-11-4-12-34-13-15-37-16-14-34)22-35(21-25)20-24-9-10-26-5-1-2-6-27(26)17-24/h1-3,5-10,17,19,25,28H,4,11-16,18,20-23H2,(H,33,36)/t25-,28+/m0/s1
• InChIKey: SAQXEYWAVRPQPG-LBNVMWSVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-(3-fluorophenoxymethyl)-N-[3-(morpholin-4-yl)propyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-(3-fluorophenoxymethyl)-N-[3-(morpholin-4-yl)propyl]-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[3-(4-morpholinyl)propyl]-1-(2-naphthylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.20092
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.93724537
• LogD (pH = 7.4): 1.9307476
• Log P: 3.8566792
• 摩尔折射率: 148.7345 cm^3
• 极化性: 58.873886 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.4
• LOG S: -4.22
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 10