(3R,5S)-5-(3-fluorophenoxymethyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 571724
• 分子式: C26H35FN4O2
• 平均质量: 454.5801032
• 单一同位素质量: 454.2744046
• SMILES: [C@H]1(C(=O)NCCC2N(CCC2)C)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1ccncc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2cccc(c2)F)CN(C1)Cc1ccncc1)NCCC1CCCN1C
• InChI: InChI=1S/C26H35FN4O2/c1-30-13-3-5-24(30)9-12-29-26(32)22-14-21(19-33-25-6-2-4-23(27)15-25)17-31(18-22)16-20-7-10-28-11-8-20/h2,4,6-8,10-11,15,21-22,24H,3,5,9,12-14,16-19H2,1H3,(H,29,32)/t21-,22+,24?/m0/s1
• InChIKey: WOUXUFXYIKLUSA-JCVDRHSJSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-(3-fluorophenoxymethyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-(3-fluorophenoxymethyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-1-(4-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.020457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8847783
• LogD (pH = 7.4): -0.7326384
• Log P: 2.333595
• 摩尔折射率: 128.2641 cm^3
• 极化性: 49.77663 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.37
• LOG S: -3.21
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9