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

• ChemBase编号: 649324
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: [C@H]1(C(=O)NCCCC)CN(C[C@H](C1)COc1cnccc1)Cc1ccncc1
• Canonical SMILES: CCCCNC(=O)[C@@H]1C[C@H](COc2cccnc2)CN(C1)Cc1ccncc1
• InChI: InChI=1S/C22H30N4O2/c1-2-3-9-25-22(27)20-12-19(17-28-21-5-4-8-24-13-21)15-26(16-20)14-18-6-10-23-11-7-18/h4-8,10-11,13,19-20H,2-3,9,12,14-17H2,1H3,(H,25,27)/t19-,20+/m0/s1
• InChIKey: VSPQQHUZEVJNNV-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.34093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1313022
• LogD (pH = 7.4): 0.67125446
• Log P: 1.7529509
• 摩尔折射率: 109.6687 cm^3
• 极化性: 42.904644 Å^3
• 极化表面积: 67.35 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: 2.3
• LOG S: -3.01
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7