1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidine

• ChemBase编号: 386974
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: C1(=C(OCCO1)C)C(=O)N1CCC(C2CN(CC2)CCc2ccccc2)CC1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCC(CC1)C1CCN(C1)CCc1ccccc1
• InChI: InChI=1S/C23H32N2O3/c1-18-22(28-16-15-27-18)23(26)25-13-9-20(10-14-25)21-8-12-24(17-21)11-7-19-5-3-2-4-6-19/h2-6,20-21H,7-17H2,1H3
• InChIKey: WICMNUKFYFJIGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidine
• IUPAC传统名: 1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidine
• 别名: 1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-4-[1-(2-phenylethyl)-3-pyrrolidinyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5268103
• LogD (pH = 7.4): -0.79278654
• Log P: 1.9493519
• 摩尔折射率: 113.2593 cm^3
• 极化性: 43.24959 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.7
• LOG S: -4.45
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5