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

• ChemBase编号: 656681
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1(c(ncc1)C1CCN(C(=O)C(N2CCCC2)C)CC1)Cc1ncccc1
• Canonical SMILES: O=C(C(N1CCCC1)C)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C21H29N5O/c1-17(24-11-4-5-12-24)21(27)25-13-7-18(8-14-25)20-23-10-15-26(20)16-19-6-2-3-9-22-19/h2-3,6,9-10,15,17-18H,4-5,7-8,11-14,16H2,1H3
• InChIKey: YMSJSBLMVZUIFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 1-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(pyrrolidin-1-yl)propan-1-one
• 别名: 2-[(2-{1-[2-(1-pyrrolidinyl)propanoyl]-4-piperidinyl}-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): -2.1575403
• LogD (pH = 7.4): 0.33489266
• Log P: 1.3693695
• 摩尔折射率: 105.7451 cm^3
• 极化性: 40.97388 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -1.6
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5