4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidine

• ChemBase编号: 428437
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2oc(cc2)CN2CCCC2)CC1)CC1CC1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C22H30N4O2/c27-22(20-6-5-19(28-20)16-24-10-1-2-11-24)25-12-7-18(8-13-25)21-23-9-14-26(21)15-17-3-4-17/h5-6,9,14,17-18H,1-4,7-8,10-13,15-16H2
• InChIKey: PBWVWUCGWXGFGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[5-(pyrrolidin-1-ylmethyl)-2-furoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1727363
• LogD (pH = 7.4): 1.2270064
• Log P: 1.8772304
• 摩尔折射率: 109.3123 cm^3
• 极化性: 41.48335 Å^3
• 极化表面积: 54.51 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: 4
• 质子供体: 0
• Log P: 1.42
• LOG S: -3.2
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 6