5-[(2-hydroxy-2-phenylethyl)(methyl)amino]-1-[2-(piperidin-1-yl)ethyl]azepan-2-one

• ChemBase编号: 581716
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C(=O)CCC(N(CC(c2ccccc2)O)C)CC1)CCN1CCCCC1
• Canonical SMILES: CN(C1CCN(C(=O)CC1)CCN1CCCCC1)CC(c1ccccc1)O
• InChI: InChI=1S/C22H35N3O2/c1-23(18-21(26)19-8-4-2-5-9-19)20-10-11-22(27)25(15-12-20)17-16-24-13-6-3-7-14-24/h2,4-5,8-9,20-21,26H,3,6-7,10-18H2,1H3
• InChIKey: MQVNICJHZRSNQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-hydroxy-2-phenylethyl)(methyl)amino]-1-[2-(piperidin-1-yl)ethyl]azepan-2-one
• IUPAC传统名: 5-[(2-hydroxy-2-phenylethyl)(methyl)amino]-1-[2-(piperidin-1-yl)ethyl]azepan-2-one
• 别名: 5-[(2-hydroxy-2-phenylethyl)(methyl)amino]-1-[2-(1-piperidinyl)ethyl]-2-azepanone

理论计算性质

JChem

• Acid pKa: 14.111776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.4500856
• LogD (pH = 7.4): -1.28068
• Log P: 1.7455869
• 摩尔折射率: 110.4455 cm^3
• 极化性: 43.217896 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -1.33
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7