4-{[6-(3-methyl-3-phenylpiperidin-1-yl)pyridin-3-yl]methyl}morpholine

• ChemBase编号: 344822
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N1(c2ncc(CN3CCOCC3)cc2)CC(c2ccccc2)(CCC1)C
• Canonical SMILES: CC1(CCCN(C1)c1ccc(cn1)CN1CCOCC1)c1ccccc1
• InChI: InChI=1S/C22H29N3O/c1-22(20-6-3-2-4-7-20)10-5-11-25(18-22)21-9-8-19(16-23-21)17-24-12-14-26-15-13-24/h2-4,6-9,16H,5,10-15,17-18H2,1H3
• InChIKey: YGJGKTOOQKUYGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[6-(3-methyl-3-phenylpiperidin-1-yl)pyridin-3-yl]methyl}morpholine
• IUPAC传统名: 4-{[6-(3-methyl-3-phenylpiperidin-1-yl)pyridin-3-yl]methyl}morpholine
• 别名: 4-{[6-(3-methyl-3-phenylpiperidin-1-yl)pyridin-3-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8919153
• LogD (pH = 7.4): 3.86054
• Log P: 3.908115
• 摩尔折射率: 107.3671 cm^3
• 极化性: 41.119396 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.24
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4