4-(1H-imidazol-1-ylmethyl)-1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidine

• ChemBase编号: 840191
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(CN2CCCC2)c(ccc(c1)CN1CCC(Cn2cncc2)CC1)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C22H32N4O/c1-27-22-5-4-20(14-21(22)17-24-9-2-3-10-24)16-25-11-6-19(7-12-25)15-26-13-8-23-18-26/h4-5,8,13-14,18-19H,2-3,6-7,9-12,15-17H2,1H3
• InChIKey: HVVKLKZMBGKWDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidine
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperidine
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)benzyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.576163
• LogD (pH = 7.4): 0.18414007
• Log P: 2.4798548
• 摩尔折射率: 111.3381 cm^3
• 极化性: 42.8739 Å^3
• 极化表面积: 33.53 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: 1.98
• LOG S: -2.57
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7