1-[2-(furan-2-yl)pyrrolidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 491715
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(=O)CCN2CCN(c3cc(ccc3)C)CC2)C(c2occc2)CCC1
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CCC(=O)N1CCCC1c1ccco1
• InChI: InChI=1S/C22H29N3O2/c1-18-5-2-6-19(17-18)24-14-12-23(13-15-24)11-9-22(26)25-10-3-7-20(25)21-8-4-16-27-21/h2,4-6,8,16-17,20H,3,7,9-15H2,1H3
• InChIKey: ODKQTMJGQKAJDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(furan-2-yl)pyrrolidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 1-[2-(furan-2-yl)pyrrolidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[2-(2-furyl)-1-pyrrolidinyl]-3-oxopropyl}-4-(3-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5805031
• LogD (pH = 7.4): 2.344638
• Log P: 3.0475204
• 摩尔折射率: 108.1922 cm^3
• 极化性: 41.222797 Å^3
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.65
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 5