2-ethyl-4-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 502863
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: C(=O)(N1C(CCN2CCCC2)CCCC1)c1cc(ncc1)CC
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C19H29N3O/c1-2-17-15-16(8-10-20-17)19(23)22-13-4-3-7-18(22)9-14-21-11-5-6-12-21/h8,10,15,18H,2-7,9,11-14H2,1H3
• InChIKey: VLNJDYJZIGNBBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-ethyl-4-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}pyridine
• 别名: 2-ethyl-4-({2-[2-(1-pyrrolidinyl)ethyl]-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): -1.0755118
• LogD (pH = 7.4): 0.31975484
• Log P: 2.2800066
• 摩尔折射率: 94.229 cm^3
• 极化性: 36.196404 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.17
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5