1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]piperazine

• ChemBase编号: 841601
• 分子式: C23H31N3O5
• 平均质量: 429.50934
• 单一同位素质量: 429.22637111
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H31N3O5/c1-17-22(29-12-11-28-17)23(27)26-6-2-3-19(15-26)25-9-7-24(8-10-25)14-18-4-5-20-21(13-18)31-16-30-20/h4-5,13,19H,2-3,6-12,14-16H2,1H3
• InChIKey: GRTGBANGHLOOCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-yl]piperazine
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-{1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.4691534
• LogD (pH = 7.4): 0.27520564
• Log P: 0.8697911
• 摩尔折射率: 117.8645 cm^3
• 极化性: 45.49394 Å^3
• 极化表面积: 63.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.03
• LOG S: -1.04
• 极化表面积: 63.71 Å^2
• 可自由旋转的化学键: 4