N-(oxolan-3-ylmethyl)-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 519944
• 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(NCC2COCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCC1COCC1)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C24H31N3O2/c28-24(22-8-9-23(26-17-22)25-16-21-12-15-29-18-21)27-13-10-20(11-14-27)7-6-19-4-2-1-3-5-19/h1-5,8-9,17,20-21H,6-7,10-16,18H2,(H,25,26)
• InChIKey: VPUYPOKCAFXNHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-3-ylmethyl)-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-(oxolan-3-ylmethyl)-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: 5-{[4-(2-phenylethyl)piperidin-1-yl]carbonyl}-N-(tetrahydrofuran-3-ylmethyl)pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1722069
• LogD (pH = 7.4): 3.2980168
• Log P: 3.299903
• 摩尔折射率: 117.8615 cm^3
• 极化性: 44.25419 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: 3.29
• LOG S: -4.88
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7