3-methyl-2-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 404233
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: C(=O)(C1CN(C2CCN(Cc3ncccc3C)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C22H34N4O/c1-18-6-4-10-23-21(18)17-24-14-8-20(9-15-24)26-13-5-7-19(16-26)22(27)25-11-2-3-12-25/h4,6,10,19-20H,2-3,5,7-9,11-17H2,1H3
• InChIKey: XCTLTXVSZPWCCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 3-methyl-2-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• 别名: 1'-[(3-methylpyridin-2-yl)methyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5742636
• LogD (pH = 7.4): -1.0180538
• Log P: 1.5938946
• 摩尔折射率: 109.7984 cm^3
• 极化性: 42.737682 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.14
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4