3-[(4-{1-[(3-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl}piperidin-1-yl)methyl]pyridine

• ChemBase编号: 406217
• 分子式: C23H30FN3
• 平均质量: 367.5028032
• 单一同位素质量: 367.2423762
• SMILES: N1(Cc2c(c(F)ccc2)C)CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: Cc1c(cccc1F)CN1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H30FN3/c1-18-21(5-2-6-23(18)24)16-27-13-9-22(17-27)20-7-11-26(12-8-20)15-19-4-3-10-25-14-19/h2-6,10,14,20,22H,7-9,11-13,15-17H2,1H3
• InChIKey: OZWKXNZWPCQIOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-{1-[(3-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl}piperidin-1-yl)methyl]pyridine
• IUPAC传统名: 3-[(4-{1-[(3-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl}piperidin-1-yl)methyl]pyridine
• 别名: 3-({4-[1-(3-fluoro-2-methylbenzyl)-3-pyrrolidinyl]-1-piperidinyl}methyl)pyridine

理论计算性质

Provided by Chembridge

• LOG S: -3.31
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 4.07

JChem

• 摩尔折射率: 110.0011 cm^3
• 极化性: 42.29633 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.296584
• LogD (pH = 7.4): 0.7641401
• Log P: 3.8230283