3-(cyclopropylmethyl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 841852
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: C1(C(=O)O)(CN(Cc2n(ccn2)CCC)CCC1)CC1CC1
• Canonical SMILES: CCCn1ccnc1CN1CCCC(C1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C17H27N3O2/c1-2-8-20-10-7-18-15(20)12-19-9-3-6-17(13-19,16(21)22)11-14-4-5-14/h7,10,14H,2-6,8-9,11-13H2,1H3,(H,21,22)
• InChIKey: MBTKPXBPINLUPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(cyclopropylmethyl)-1-[(1-propylimidazol-2-yl)methyl]piperidine-3-carboxylic acid
• 别名: 3-(cyclopropylmethyl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]-3-piperidinecarboxylic acid

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.82
• LOG S: -5.91
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4

JChem

• LogD (pH = 5.5): -0.18513525
• LogD (pH = 7.4): -0.23121156
• Log P: -0.18126824
• 摩尔折射率: 85.7291 cm^3
• 极化性: 33.42501 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.3075397
• 质子受体: 4
• 质子供体: 1