1-{3-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]phenyl}pyrrolidin-2-one

• ChemBase编号: 555395
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(c2cc(N3CCC(N4CCCOCC4)CC3)ccc2)C(=O)CCC1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)N1CCC(CC1)N1CCOCCC1
• InChI: InChI=1S/C20H29N3O2/c24-20-6-2-10-23(20)19-5-1-4-18(16-19)22-11-7-17(8-12-22)21-9-3-14-25-15-13-21/h1,4-5,16-17H,2-3,6-15H2
• InChIKey: GYYREBODFCLKDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]phenyl}pyrrolidin-2-one
• IUPAC传统名: 1-{3-[4-(1,4-oxazepan-4-yl)piperidin-1-yl]phenyl}pyrrolidin-2-one
• 别名: 1-{3-[4-(1,4-oxazepan-4-yl)-1-piperidinyl]phenyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9794677
• LogD (pH = 7.4): -0.4447256
• Log P: 1.2783345
• 摩尔折射率: 100.7518 cm^3
• 极化性: 38.47664 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.57
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3