3-[1-(naphthalene-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 387490
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1cnccc1)c1cc2c(cc1)cccc2
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H27N3O2/c29-24(27-18-20-4-3-13-26-17-20)10-7-19-11-14-28(15-12-19)25(30)23-9-8-21-5-1-2-6-22(21)16-23/h1-6,8-9,13,16-17,19H,7,10-12,14-15,18H2,(H,27,29)
• InChIKey: SDKIAIJLLRQYPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(naphthalene-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(naphthalene-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-[1-(2-naphthoyl)-4-piperidinyl]-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.137131
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8179905
• LogD (pH = 7.4): 2.889516
• Log P: 2.8905299
• 摩尔折射率: 118.1126 cm^3
• 极化性: 46.433315 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -5.58
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6