2-[1-(1-cyclohexylpiperidine-4-carbonyl)azetidin-3-yl]pyridine

• ChemBase编号: 694441
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N1(C(=O)C2CCN(CC2)C2CCCCC2)CC(C1)c1ncccc1
• Canonical SMILES: O=C(N1CC(C1)c1ccccn1)C1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C20H29N3O/c24-20(23-14-17(15-23)19-8-4-5-11-21-19)16-9-12-22(13-10-16)18-6-2-1-3-7-18/h4-5,8,11,16-18H,1-3,6-7,9-10,12-15H2
• InChIKey: KBXLFQRKNQJVLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-cyclohexylpiperidine-4-carbonyl)azetidin-3-yl]pyridine
• IUPAC传统名: 2-[1-(1-cyclohexylpiperidine-4-carbonyl)azetidin-3-yl]pyridine
• 别名: 2-{1-[(1-cyclohexylpiperidin-4-yl)carbonyl]azetidin-3-yl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1831214
• LogD (pH = 7.4): -0.23435788
• Log P: 2.3090377
• 摩尔折射率: 95.7206 cm^3
• 极化性: 37.603493 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.35
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3