1-(cyclohexylmethyl)-N-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-amine

• ChemBase编号: 586805
• 分子式: C22H32N4
• 平均质量: 352.51628
• 单一同位素质量: 352.26269704
• SMILES: n1(c(ccc1)CNC1CN(CC2CCCCC2)CCC1)c1ncccc1
• Canonical SMILES: C1CCC(CC1)CN1CCCC(C1)NCc1cccn1c1ccccn1
• InChI: InChI=1S/C22H32N4/c1-2-8-19(9-3-1)17-25-14-6-10-20(18-25)24-16-21-11-7-15-26(21)22-12-4-5-13-23-22/h4-5,7,11-13,15,19-20,24H,1-3,6,8-10,14,16-18H2
• InChIKey: YUPGXTWALRGGDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-amine
• IUPAC传统名: 1-(cyclohexylmethyl)-N-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperidin-3-amine
• 别名: 1-(cyclohexylmethyl)-N-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6433084
• LogD (pH = 7.4): 2.0931203
• Log P: 4.388392
• 摩尔折射率: 118.0678 cm^3
• 极化性: 42.31385 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.85
• LOG S: -3.63
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 6