1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-3-methyl-3-phenylpiperidine

• ChemBase编号: 443719
• 分子式: C21H29N3
• 平均质量: 323.47506
• 单一同位素质量: 323.23614794
• SMILES: c1(n(cnc1)C1CCCC1)CN1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: CC1(CCCN(C1)Cc1cncn1C1CCCC1)c1ccccc1
• InChI: InChI=1S/C21H29N3/c1-21(18-8-3-2-4-9-18)12-7-13-23(16-21)15-20-14-22-17-24(20)19-10-5-6-11-19/h2-4,8-9,14,17,19H,5-7,10-13,15-16H2,1H3
• InChIKey: QCSFEANHQDKXNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-3-methyl-3-phenylpiperidine
• IUPAC传统名: 1-[(3-cyclopentylimidazol-4-yl)methyl]-3-methyl-3-phenylpiperidine
• 别名: 1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-3-methyl-3-phenylpiperidine

理论计算性质

Provided by Chembridge

• Log P: 3.86
• LOG S: -4.83
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0

JChem

• 摩尔折射率: 99.8496 cm^3
• 极化性: 38.77897 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1604265
• LogD (pH = 7.4): 2.8033786
• Log P: 4.0216956