1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-4-methylpiperazine

• ChemBase编号: 335061
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: C(=O)(N1CCC(c2n(CC3CC3)ccn2)CC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C18H29N5O/c1-20-10-12-22(13-11-20)18(24)21-7-4-16(5-8-21)17-19-6-9-23(17)14-15-2-3-15/h6,9,15-16H,2-5,7-8,10-14H2,1H3
• InChIKey: QMSHLMZOQYEXME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-4-methylpiperazine
• IUPAC传统名: 1-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-4-methylpiperazine
• 别名: 1-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4353182
• LogD (pH = 7.4): 0.50724334
• Log P: 0.6565402
• 摩尔折射率: 94.8099 cm^3
• 极化性: 36.37226 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.57
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3