N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1-methyl-N-(2-phenylethyl)piperidin-4-amine

• ChemBase编号: 435212
• 分子式: C21H30N4
• 平均质量: 338.4897
• 单一同位素质量: 338.24704698
• SMILES: n1(c(CN(C2CCN(CC2)C)CCc2ccccc2)cnc1)C1CC1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cncn1C1CC1)CCc1ccccc1
• InChI: InChI=1S/C21H30N4/c1-23-12-10-19(11-13-23)24(14-9-18-5-3-2-4-6-18)16-21-15-22-17-25(21)20-7-8-20/h2-6,15,17,19-20H,7-14,16H2,1H3
• InChIKey: OZEADAKDONZRIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1-methyl-N-(2-phenylethyl)piperidin-4-amine
• IUPAC传统名: N-[(3-cyclopropylimidazol-4-yl)methyl]-1-methyl-N-(2-phenylethyl)piperidin-4-amine
• 别名: N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1-methyl-N-(2-phenylethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3338609
• LogD (pH = 7.4): 0.18209615
• Log P: 2.4453547
• 摩尔折射率: 104.3596 cm^3
• 极化性: 40.30247 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.9
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7