2-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidine-1-carbonyl}-5-methylpyrazine

• ChemBase编号: 617606
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(N2CCN(Cc3cc4c(OCO4)cc3)CC2)CCC1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCCC(C1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H29N5O3/c1-17-12-25-20(13-24-17)23(29)28-6-2-3-19(15-28)27-9-7-26(8-10-27)14-18-4-5-21-22(11-18)31-16-30-21/h4-5,11-13,19H,2-3,6-10,14-16H2,1H3
• InChIKey: HRDJWTHTGXROOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidine-1-carbonyl}-5-methylpyrazine
• IUPAC传统名: 2-{3-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidine-1-carbonyl}-5-methylpyrazine
• 别名: 2-({3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-5-methylpyrazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.1640248
• LogD (pH = 7.4): 0.545775
• Log P: 1.0321491
• 摩尔折射率: 116.4954 cm^3
• 极化性: 45.218872 Å^3
• 极化表面积: 71.03 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: 1.6
• LOG S: -1.21
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4