1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-[methyl(pyridin-2-ylmethyl)amino]ethan-1-one

• ChemBase编号: 747781
• 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)CN(Cc2ncccc2)C)CC1)CC1CC1
• Canonical SMILES: CN(Cc1ccccn1)CC(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H29N5O/c1-24(15-19-4-2-3-9-22-19)16-20(27)25-11-7-18(8-12-25)21-23-10-13-26(21)14-17-5-6-17/h2-4,9-10,13,17-18H,5-8,11-12,14-16H2,1H3
• InChIKey: APUYHSBJBXHSDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-[methyl(pyridin-2-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
• 别名: (2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-oxoethyl)methyl(2-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.053452473
• LogD (pH = 7.4): 1.1311917
• Log P: 1.1753851
• 摩尔折射率: 105.6522 cm^3
• 极化性: 40.970737 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: 1.35
• LOG S: -1.73
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7