N-(3-{4-[(2-hydroxy-2-phenylethyl)(methyl)amino]piperidin-1-yl}phenyl)-4-phenylbutanamide

• ChemBase编号: 583752
• 分子式: C30H37N3O2
• 平均质量: 471.63368
• 单一同位素质量: 471.28857744
• SMILES: N1(c2cc(NC(=O)CCCc3ccccc3)ccc2)CCC(N(CC(c2ccccc2)O)C)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)N(CC(c1ccccc1)O)C)CCCc1ccccc1
• InChI: InChI=1S/C30H37N3O2/c1-32(23-29(34)25-13-6-3-7-14-25)27-18-20-33(21-19-27)28-16-9-15-26(22-28)31-30(35)17-8-12-24-10-4-2-5-11-24/h2-7,9-11,13-16,22,27,29,34H,8,12,17-21,23H2,1H3,(H,31,35)
• InChIKey: BGTPAVPOIQCZLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{4-[(2-hydroxy-2-phenylethyl)(methyl)amino]piperidin-1-yl}phenyl)-4-phenylbutanamide
• IUPAC传统名: N-(3-{4-[(2-hydroxy-2-phenylethyl)(methyl)amino]piperidin-1-yl}phenyl)-4-phenylbutanamide
• 别名: N-(3-{4-[(2-hydroxy-2-phenylethyl)(methyl)amino]-1-piperidinyl}phenyl)-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 13.807608
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8697375
• LogD (pH = 7.4): 3.3565166
• Log P: 5.1634216
• 摩尔折射率: 145.2997 cm^3
• 极化性: 55.40297 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.84
• LOG S: -6.63
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 10