(3R,5S)-N-[3-(morpholin-4-yl)propyl]-5-[(pyridin-3-yloxy)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 847713
• 分子式: C25H35N5O3
• 平均质量: 453.5771
• 单一同位素质量: 453.27399001
• SMILES: [C@H]1(C(=O)NCCCN2CCOCC2)CN(C[C@H](C1)COc1cnccc1)Cc1ccncc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2cccnc2)CN(C1)Cc1ccncc1)NCCCN1CCOCC1
• InChI: InChI=1S/C25H35N5O3/c31-25(28-7-2-10-29-11-13-32-14-12-29)23-15-22(20-33-24-3-1-6-27-16-24)18-30(19-23)17-21-4-8-26-9-5-21/h1,3-6,8-9,16,22-23H,2,7,10-15,17-20H2,(H,28,31)/t22-,23+/m0/s1
• InChIKey: KVKQHQNKUJNMSA-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[3-(morpholin-4-yl)propyl]-5-[(pyridin-3-yloxy)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[3-(morpholin-4-yl)propyl]-5-[(pyridin-3-yloxy)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-[3-(4-morpholinyl)propyl]-1-(4-pyridinylmethyl)-5-[(3-pyridinyloxy)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.348445
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.108261
• LogD (pH = 7.4): -0.9392024
• Log P: 0.28915566
• 摩尔折射率: 127.7541 cm^3
• 极化性: 49.921196 Å^3
• 极化表面积: 79.82 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: 7
• 质子供体: 1
• Log P: 1.45
• LOG S: -1.39
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 10