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

• ChemBase编号: 392627
• 分子式: C20H37N5O
• 平均质量: 363.54068
• 单一同位素质量: 363.29981083
• SMILES: n1c(cc[nH]1)CN(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1n[nH]cc1)CC1CCCN1CC
• InChI: InChI=1S/C20H37N5O/c1-3-25-10-4-5-20(25)17-24(16-19-6-9-21-22-19)15-18-7-11-23(12-8-18)13-14-26-2/h6,9,18,20H,3-5,7-8,10-17H2,1-2H3,(H,21,22)
• InChIKey: SSSDLTYLRNUSMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.190967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.224321
• LogD (pH = 7.4): -2.1430995
• Log P: 1.5817468
• 摩尔折射率: 109.0574 cm^3
• 极化性: 42.259727 Å^3
• 极化表面积: 47.63 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -0.12
• 极化表面积: 47.63 Å^2
• 可自由旋转的化学键: 8