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

• ChemBase编号: 726557
• 分子式: C28H39N3O2
• 平均质量: 449.62816
• 单一同位素质量: 449.3042275
• SMILES: N1(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CCC(NCC2CCOCC2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCC1CCOCC1)CCCCc1ccccc1
• InChI: InChI=1S/C28H39N3O2/c32-28(9-5-4-8-23-6-2-1-3-7-23)30-26-10-12-27(13-11-26)31-18-14-25(15-19-31)29-22-24-16-20-33-21-17-24/h1-3,6-7,10-13,24-25,29H,4-5,8-9,14-22H2,(H,30,32)
• InChIKey: HETDFHSHRSXADK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.799848
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3090453
• LogD (pH = 7.4): 1.5673714
• Log P: 4.552591
• 摩尔折射率: 137.3244 cm^3
• 极化性: 52.427032 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.93
• LOG S: -6.43
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 10