1-(3-methoxyphenyl)-4-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one

• ChemBase编号: 712210
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)CN(C(=O)[C@@H]2NCc3c(C2)cccc3)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)[C@@H]1NCc2c(C1)cccc2
• InChI: InChI=1S/C21H23N3O3/c1-27-18-8-4-7-17(12-18)24-10-9-23(14-20(24)25)21(26)19-11-15-5-2-3-6-16(15)13-22-19/h2-8,12,19,22H,9-11,13-14H2,1H3/t19-/m1/s1
• InChIKey: GDZFKHLIMLYSJV-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-4-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-4-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-4-[(3R)-1,2,3,4-tetrahydro-3-isoquinolinylcarbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.296035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.72501266
• LogD (pH = 7.4): 0.9364076
• Log P: 1.3489873
• 摩尔折射率: 102.0331 cm^3
• 极化性: 39.640984 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.32
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3