(3R,5S)-N-[(2-methoxyphenyl)methyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 344599
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: [C@@H]1(C(=O)NCc2c(OC)cccc2)C[C@H](CN2CCOCC2)CNC1
• Canonical SMILES: COc1ccccc1CNC(=O)[C@H]1CNC[C@H](C1)CN1CCOCC1
• InChI: InChI=1S/C19H29N3O3/c1-24-18-5-3-2-4-16(18)13-21-19(23)17-10-15(11-20-12-17)14-22-6-8-25-9-7-22/h2-5,15,17,20H,6-14H2,1H3,(H,21,23)/t15-,17+/m0/s1
• InChIKey: WBPBMYBMJUSHNR-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[(2-methoxyphenyl)methyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[(2-methoxyphenyl)methyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-(2-methoxybenzyl)-5-(4-morpholinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.557512
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2873087
• LogD (pH = 7.4): -1.8144124
• Log P: 0.47977194
• 摩尔折射率: 97.8188 cm^3
• 极化性: 38.438152 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.07
• LOG S: -0.97
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 5