5-methyl-1-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}hexan-1-one

• ChemBase编号: 377182
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: N1(C(=O)CCCC(C)C)CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: CC(CCCC(=O)N1CCC(C1)C1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C22H35N3O/c1-18(2)5-3-7-22(26)25-14-10-21(17-25)20-8-12-24(13-9-20)16-19-6-4-11-23-15-19/h4,6,11,15,18,20-21H,3,5,7-10,12-14,16-17H2,1-2H3
• InChIKey: JXEUFTAZFQEBBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}hexan-1-one
• IUPAC传统名: 5-methyl-1-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}hexan-1-one
• 别名: 3-({4-[1-(5-methylhexanoyl)-3-pyrrolidinyl]-1-piperidinyl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.02825376
• LogD (pH = 7.4): 1.7572842
• Log P: 2.9905872
• 摩尔折射率: 107.3806 cm^3
• 极化性: 42.023067 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.13
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7