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

• ChemBase编号: 648156
• 分子式: C24H38N6
• 平均质量: 410.59872
• 单一同位素质量: 410.31579525
• SMILES: N1(C2CCN(CC2)C)CCC(CN(Cc2ccncc2)CCCn2nccc2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(Cc1ccncc1)CCCn1cccn1
• InChI: InChI=1S/C24H38N6/c1-27-16-8-24(9-17-27)29-18-6-23(7-19-29)21-28(20-22-4-11-25-12-5-22)13-3-15-30-14-2-10-26-30/h2,4-5,10-12,14,23-24H,3,6-9,13,15-21H2,1H3
• InChIKey: CFWFLPWDDJCGIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}[3-(1H-pyrazol-1-yl)propyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: {[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}[3-(pyrazol-1-yl)propyl](pyridin-4-ylmethyl)amine
• 别名: N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-3-(1H-pyrazol-1-yl)-N-(4-pyridinylmethyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -6.931496
• LogD (pH = 7.4): -3.424104
• Log P: 1.5007238
• 摩尔折射率: 136.0218 cm^3
• 极化性: 48.358128 Å^3
• 极化表面积: 40.43 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: 6
• 质子供体: 0
• Log P: 1.77
• LOG S: -1.42
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 9