{[1-(2-methoxyethyl)piperidin-4-yl]methyl}(1H-pyrazol-3-ylmethyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 520838
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n1c(cc[nH]1)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cc[nH]n1)Cc1ccncc1
• InChI: InChI=1S/C19H29N5O/c1-25-13-12-23-10-5-18(6-11-23)15-24(16-19-4-9-21-22-19)14-17-2-7-20-8-3-17/h2-4,7-9,18H,5-6,10-16H2,1H3,(H,21,22)
• InChIKey: RIHSFFDMLQMISX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}(1H-pyrazol-3-ylmethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}(1H-pyrazol-3-ylmethyl)(pyridin-4-ylmethyl)amine
• 别名: 1-[1-(2-methoxyethyl)-4-piperidinyl]-N-(1H-pyrazol-3-ylmethyl)-N-(4-pyridinylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.190836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7329967
• LogD (pH = 7.4): -0.6831805
• Log P: 1.2475306
• 摩尔折射率: 101.5342 cm^3
• 极化性: 39.101765 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -1.1
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 8