1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-(pyrrolidin-1-yl)butan-1-one

• ChemBase编号: 329031
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCCN2CCCC2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cccnc1)CCCN1CCCC1
• InChI: InChI=1S/C22H31N5O/c28-21(6-4-13-25-11-1-2-12-25)26-14-7-20(8-15-26)22-24-10-16-27(22)18-19-5-3-9-23-17-19/h3,5,9-10,16-17,20H,1-2,4,6-8,11-15,18H2
• InChIKey: VFRRGCXFKJYNCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-(pyrrolidin-1-yl)butan-1-one
• IUPAC传统名: 1-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}-4-(pyrrolidin-1-yl)butan-1-one
• 别名: 3-({2-[1-(4-pyrrolidin-1-ylbutanoyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9704366
• LogD (pH = 7.4): -0.89153636
• Log P: 1.2448074
• 摩尔折射率: 111.2278 cm^3
• 极化性: 42.815002 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -1.72
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7