1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-(3-methylpyridin-4-yl)piperazine

• ChemBase编号: 499912
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: N1(c2c(cncc2)C)CCN(CC2CN(CC2)CCOC)CC1
• Canonical SMILES: COCCN1CCC(C1)CN1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C18H30N4O/c1-16-13-19-5-3-18(16)22-9-7-21(8-10-22)15-17-4-6-20(14-17)11-12-23-2/h3,5,13,17H,4,6-12,14-15H2,1-2H3
• InChIKey: AHXOQKZAPDSPOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-(3-methylpyridin-4-yl)piperazine
• IUPAC传统名: 1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-(3-methylpyridin-4-yl)piperazine
• 别名: 1-{[1-(2-methoxyethyl)-3-pyrrolidinyl]methyl}-4-(3-methyl-4-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.4720087
• LogD (pH = 7.4): -1.8727617
• Log P: 1.2615776
• 摩尔折射率: 96.0338 cm^3
• 极化性: 36.719532 Å^3
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -0.53
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 5