4-chloro-2-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}phenol

• ChemBase编号: 652550
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: c1(C(=O)N2CCC(c3n(CC4CC4)ccn3)CC2)c(ccc(c1)Cl)O
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCC(CC1)c1nccn1CC1CC1)O
• InChI: InChI=1S/C19H22ClN3O2/c20-15-3-4-17(24)16(11-15)19(25)22-8-5-14(6-9-22)18-21-7-10-23(18)12-13-1-2-13/h3-4,7,10-11,13-14,24H,1-2,5-6,8-9,12H2
• InChIKey: BLKZNDGCMXHEFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.666663
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8168569
• LogD (pH = 7.4): 3.276875
• Log P: 3.3405304
• 摩尔折射率: 97.7459 cm^3
• 极化性: 37.096676 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.49
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4