N-(4-{4-[(oxolan-2-ylmethyl)amino]piperidin-1-yl}phenyl)-5-phenylpentanamide

• ChemBase编号: 488740
• 分子式: C27H37N3O2
• 平均质量: 435.60158
• 单一同位素质量: 435.28857744
• SMILES: N1(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CCC(NCC2OCCC2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCC1CCCO1)CCCCc1ccccc1
• InChI: InChI=1S/C27H37N3O2/c31-27(11-5-4-9-22-7-2-1-3-8-22)29-24-12-14-25(15-13-24)30-18-16-23(17-19-30)28-21-26-10-6-20-32-26/h1-3,7-8,12-15,23,26,28H,4-6,9-11,16-21H2,(H,29,31)
• InChIKey: QBXLNWPXDUDIMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{4-[(oxolan-2-ylmethyl)amino]piperidin-1-yl}phenyl)-5-phenylpentanamide
• IUPAC传统名: N-(4-{4-[(oxolan-2-ylmethyl)amino]piperidin-1-yl}phenyl)-5-phenylpentanamide
• 别名: 5-phenyl-N-(4-{4-[(tetrahydro-2-furanylmethyl)amino]-1-piperidinyl}phenyl)pentanamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.799845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3293905
• LogD (pH = 7.4): 2.105395
• Log P: 4.549393
• 摩尔折射率: 132.2856 cm^3
• 极化性: 50.582375 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 10

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.4
• LOG S: -6.33
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 10