(3R,5S)-N-butyl-1-(2-methylpropyl)-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 601824
• 分子式: C19H37N3O2
• 平均质量: 339.51598
• 单一同位素质量: 339.28857744
• SMILES: [C@H]1(C(=O)NCCCC)CN(C[C@H](C1)CN1CCOCC1)CC(C)C
• Canonical SMILES: CCCCNC(=O)[C@@H]1C[C@@H](CN(C1)CC(C)C)CN1CCOCC1
• InChI: InChI=1S/C19H37N3O2/c1-4-5-6-20-19(23)18-11-17(13-21-7-9-24-10-8-21)14-22(15-18)12-16(2)3/h16-18H,4-15H2,1-3H3,(H,20,23)/t17-,18-/m1/s1
• InChIKey: PCVYOECLPLEWMC-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-butyl-1-(2-methylpropyl)-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-butyl-1-(2-methylpropyl)-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-butyl-1-isobutyl-5-(4-morpholinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.210041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1017075
• LogD (pH = 7.4): -0.9548929
• Log P: 1.8642203
• 摩尔折射率: 99.6555 cm^3
• 极化性: 39.219753 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -1.41
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5