6-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-N-ethyl-N-methylpyridine-3-carboxamide

• ChemBase编号: 751164
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(n(CC2CC2)ccn1)C1CN(c2ncc(C(=O)N(CC)C)cc2)CCC1
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1CCCC(C1)c1nccn1CC1CC1)C
• InChI: InChI=1S/C21H29N5O/c1-3-24(2)21(27)17-8-9-19(23-13-17)25-11-4-5-18(15-25)20-22-10-12-26(20)14-16-6-7-16/h8-10,12-13,16,18H,3-7,11,14-15H2,1-2H3
• InChIKey: LFOFADOQKLWRJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-N-ethyl-N-methylpyridine-3-carboxamide
• IUPAC传统名: 6-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-N-ethyl-N-methylpyridine-3-carboxamide
• 别名: 6-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-N-ethyl-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5332882
• LogD (pH = 7.4): 2.4345746
• Log P: 2.5473328
• 摩尔折射率: 108.14 cm^3
• 极化性: 40.293396 Å^3
• 极化表面积: 54.26 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: 1.29
• LOG S: -2.98
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6