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

• ChemBase编号: 444379
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCC2CCCC2)CC1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccccn1)CCC1CCCC1
• InChI: InChI=1S/C22H30N4O/c27-21(9-8-18-5-1-2-6-18)25-14-10-19(11-15-25)22-24-13-16-26(22)17-20-7-3-4-12-23-20/h3-4,7,12-13,16,18-19H,1-2,5-6,8-11,14-15,17H2
• InChIKey: JBLGAGHFEHQNKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.051259
• LogD (pH = 7.4): 2.776512
• Log P: 2.805413
• 摩尔折射率: 106.0585 cm^3
• 极化性: 41.28928 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.89
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6