{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}(methyl){[1-(propan-2-yl)piperidin-3-yl]methyl}amine

• ChemBase编号: 474571
• 分子式: C20H36N4
• 平均质量: 332.52664
• 单一同位素质量: 332.29399717
• SMILES: n1c(c[nH]c1CC1CCCC1)CN(CC1CN(C(C)C)CCC1)C
• Canonical SMILES: CN(Cc1c[nH]c(n1)CC1CCCC1)CC1CCCN(C1)C(C)C
• InChI: InChI=1S/C20H36N4/c1-16(2)24-10-6-9-18(14-24)13-23(3)15-19-12-21-20(22-19)11-17-7-4-5-8-17/h12,16-18H,4-11,13-15H2,1-3H3,(H,21,22)
• InChIKey: CIHYUTMCWPJETA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}(methyl){[1-(propan-2-yl)piperidin-3-yl]methyl}amine
• IUPAC传统名: {[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}[(1-isopropylpiperidin-3-yl)methyl]methylamine
• 别名: 1-[2-(cyclopentylmethyl)-1H-imidazol-4-yl]-N-[(1-isopropyl-3-piperidinyl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 13.259694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5518392
• LogD (pH = 7.4): 0.44746852
• Log P: 3.160591
• 摩尔折射率: 101.988 cm^3
• 极化性: 39.987614 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.28
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7