4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(3E)-4-methylhex-3-en-1-yl]piperidine

• ChemBase编号: 472361
• 分子式: C19H31N3
• 平均质量: 301.46954
• 单一同位素质量: 301.25179801
• SMILES: n1(c(ncc1)C1CCN(CC1)CC/C=C(/CC)\C)CC1CC1
• Canonical SMILES: CC/C(=C/CCN1CCC(CC1)c1nccn1CC1CC1)/C
• InChI: InChI=1S/C19H31N3/c1-3-16(2)5-4-11-21-12-8-18(9-13-21)19-20-10-14-22(19)15-17-6-7-17/h5,10,14,17-18H,3-4,6-9,11-13,15H2,1-2H3/b16-5+
• InChIKey: FVFDZFHUUHPPNX-FZSIALSZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(3E)-4-methylhex-3-en-1-yl]piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-[(3E)-4-methylhex-3-en-1-yl]piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(3E)-4-methyl-3-hexen-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.45865074
• LogD (pH = 7.4): 1.6212614
• Log P: 3.5631957
• 摩尔折射率: 94.4927 cm^3
• 极化性: 36.30263 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 4.73
• LOG S: -4.43
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 7