5-chloro-2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine

• ChemBase编号: 636904
• 分子式: C17H21ClN4
• 平均质量: 316.82844
• 单一同位素质量: 316.14547437
• SMILES: n1(c(ncc1)C1CCN(c2ncc(cc2)Cl)CC1)CC1CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C17H21ClN4/c18-15-3-4-16(20-11-15)21-8-5-14(6-9-21)17-19-7-10-22(17)12-13-1-2-13/h3-4,7,10-11,13-14H,1-2,5-6,8-9,12H2
• InChIKey: DTILANSDZODQOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 5-chloro-2-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine
• 别名: 5-chloro-2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3519242
• LogD (pH = 7.4): 3.2032595
• Log P: 3.3406696
• 摩尔折射率: 89.4784 cm^3
• 极化性: 33.807095 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.95
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4