N-(oxolan-2-ylmethyl)-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 774605
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: C(=O)(N1CCC(CC1)CCc1ccccc1)c1cnc(NCC2OCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCC1CCCO1)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C24H31N3O2/c28-24(21-10-11-23(25-17-21)26-18-22-7-4-16-29-22)27-14-12-20(13-15-27)9-8-19-5-2-1-3-6-19/h1-3,5-6,10-11,17,20,22H,4,7-9,12-16,18H2,(H,25,26)
• InChIKey: OGGFCFVEYOTSCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-(oxolan-2-ylmethyl)-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: 5-{[4-(2-phenylethyl)piperidin-1-yl]carbonyl}-N-(tetrahydrofuran-2-ylmethyl)pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 19.08793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5774398
• LogD (pH = 7.4): 3.6979234
• Log P: 3.699717
• 摩尔折射率: 117.5225 cm^3
• 极化性: 44.254116 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.89
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7