methyl(naphthalen-1-ylmethyl)[(4-{[1-(pyridine-4-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine

• ChemBase编号: 363726
• 分子式: C31H33N3O2
• 平均质量: 479.61262
• 单一同位素质量: 479.25727731
• SMILES: N1(C(=O)c2ccncc2)CC(COc2ccc(CN(Cc3c4c(ccc3)cccc4)C)cc2)CCC1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccncc1
• InChI: InChI=1S/C31H33N3O2/c1-33(22-28-9-4-8-26-7-2-3-10-30(26)28)20-24-11-13-29(14-12-24)36-23-25-6-5-19-34(21-25)31(35)27-15-17-32-18-16-27/h2-4,7-18,25H,5-6,19-23H2,1H3
• InChIKey: JTRGMYGOILWZKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(naphthalen-1-ylmethyl)[(4-{[1-(pyridine-4-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine
• IUPAC传统名: methyl(naphthalen-1-ylmethyl)[(4-{[1-(pyridine-4-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]amine
• 别名: 1-{4-[(1-isonicotinoyl-3-piperidinyl)methoxy]phenyl}-N-methyl-N-(1-naphthylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6317307
• LogD (pH = 7.4): 3.200299
• Log P: 4.8632812
• 摩尔折射率: 145.0818 cm^3
• 极化性: 57.070965 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.44
• LOG S: -5.32
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8