{[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 651150
• 分子式: C23H37N5O
• 平均质量: 399.57278
• 单一同位素质量: 399.29981083
• SMILES: c1(c(n(nc1)CCC)C)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cnn(c1C)CCC)Cc1ccncc1
• InChI: InChI=1S/C23H37N5O/c1-4-11-28-20(2)23(16-25-28)19-27(17-21-5-9-24-10-6-21)18-22-7-12-26(13-8-22)14-15-29-3/h5-6,9-10,16,22H,4,7-8,11-15,17-19H2,1-3H3
• InChIKey: XIFCIPDUMIJPJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}[(5-methyl-1-propylpyrazol-4-yl)methyl](pyridin-4-ylmethyl)amine
• 别名: 1-[1-(2-methoxyethyl)-4-piperidinyl]-N-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-N-(4-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.4264522
• LogD (pH = 7.4): -0.14988883
• Log P: 2.3686264
• 摩尔折射率: 131.6947 cm^3
• 极化性: 46.313545 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.23
• LOG S: -1.71
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 8