2-methyl-4-phenyl-3-[3-(pyrrolidin-1-yl)piperidine-1-carbonyl]pyridine

• ChemBase编号: 440010
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: c1(C(=O)N2CC(N3CCCC3)CCC2)c(c2ccccc2)ccnc1C
• Canonical SMILES: O=C(c1c(C)nccc1c1ccccc1)N1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C22H27N3O/c1-17-21(20(11-12-23-17)18-8-3-2-4-9-18)22(26)25-15-7-10-19(16-25)24-13-5-6-14-24/h2-4,8-9,11-12,19H,5-7,10,13-16H2,1H3
• InChIKey: MTKNRAJWYPTMQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-phenyl-3-[3-(pyrrolidin-1-yl)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 2-methyl-4-phenyl-3-[3-(pyrrolidin-1-yl)piperidine-1-carbonyl]pyridine
• 别名: 2-methyl-4-phenyl-3-{[3-(1-pyrrolidinyl)-1-piperidinyl]carbonyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5608787
• LogD (pH = 7.4): 1.0870581
• Log P: 2.722168
• 摩尔折射率: 105.2719 cm^3
• 极化性: 41.667007 Å^3
• 极化表面积: 36.44 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: 2.22
• LOG S: -3.64
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3