4-{2-[3-(2-methylphenyl)piperidin-1-yl]pyridine-4-carbonyl}morpholine

• ChemBase编号: 620125
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(c2cc(C(=O)N3CCOCC3)ccn2)CC(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1ccnc(c1)N1CCCC(C1)c1ccccc1C)N1CCOCC1
• InChI: InChI=1S/C22H27N3O2/c1-17-5-2-3-7-20(17)19-6-4-10-25(16-19)21-15-18(8-9-23-21)22(26)24-11-13-27-14-12-24/h2-3,5,7-9,15,19H,4,6,10-14,16H2,1H3
• InChIKey: MKRWIMCULUQICA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[3-(2-methylphenyl)piperidin-1-yl]pyridine-4-carbonyl}morpholine
• IUPAC传统名: 4-{2-[3-(2-methylphenyl)piperidin-1-yl]pyridine-4-carbonyl}morpholine
• 别名: 4-{2-[3-(2-methylphenyl)-1-piperidinyl]isonicotinoyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3456588
• LogD (pH = 7.4): 3.3993979
• Log P: 3.400131
• 摩尔折射率: 108.3393 cm^3
• 极化性: 40.490078 Å^3
• 极化表面积: 45.67 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: 2.01
• LOG S: -3.58
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3