N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)pyridazine-4-carboxamide

• ChemBase编号: 854674
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N(C(=O)c1cnncc1)(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1ccnnc1)Cc1ccncc1
• InChI: InChI=1S/C20H27N5O2/c1-27-13-12-24-10-5-18(6-11-24)16-25(15-17-2-7-21-8-3-17)20(26)19-4-9-22-23-14-19/h2-4,7-9,14,18H,5-6,10-13,15-16H2,1H3
• InChIKey: VRYUKYYWJNKQIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)pyridazine-4-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)pyridazine-4-carboxamide
• 别名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)pyridazine-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.194343
• LogD (pH = 7.4): -1.4216373
• Log P: 0.02102792
• 摩尔折射率: 106.4045 cm^3
• 极化性: 39.981186 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.15
• LOG S: -0.92
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 8