N-[2-(morpholin-4-yl)ethyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 469975
• 分子式: C23H37N5O2
• 平均质量: 415.57218
• 单一同位素质量: 415.29472545
• SMILES: N1(CC(C(=O)NCCN2CCOCC2)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCCN1CCOCC1
• InChI: InChI=1S/C23H37N5O2/c29-23(25-9-13-26-14-16-30-17-15-26)21-2-1-10-28(19-21)22-5-11-27(12-6-22)18-20-3-7-24-8-4-20/h3-4,7-8,21-22H,1-2,5-6,9-19H2,(H,25,29)
• InChIKey: LOCMCFNQGURIMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)ethyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(morpholin-4-yl)ethyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(2-morpholin-4-ylethyl)-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.906866
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.203832
• LogD (pH = 7.4): -2.5968933
• Log P: 0.16967191
• 摩尔折射率: 119.9353 cm^3
• 极化性: 46.86868 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.35
• LOG S: -1.94
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 7