(6-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)methanol

• ChemBase编号: 354752
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(N1C(CCN2CCCC2)CCCC1)c1nc(CO)ccc1
• Canonical SMILES: OCc1cccc(n1)C(=O)N1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C18H27N3O2/c22-14-15-6-5-8-17(19-15)18(23)21-12-2-1-7-16(21)9-13-20-10-3-4-11-20/h5-6,8,16,22H,1-4,7,9-14H2
• InChIKey: ICSWTBWLJNHZJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (6-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)methanol
• IUPAC传统名: (6-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)methanol
• 别名: [6-({2-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)-2-pyridinyl]methanol

理论计算性质

JChem

• Acid pKa: 14.140554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1854594
• LogD (pH = 7.4): -0.7729829
• Log P: 1.1480732
• 摩尔折射率: 90.9323 cm^3
• 极化性: 35.050858 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 0.17
• LOG S: -2.97
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5