N-cyclopropyl-2-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}acetamide

• ChemBase编号: 383972
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: N1(c2c(C)cccc2)CCN(C2CN(CC(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(NC1CC1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H32N4O/c1-17-5-2-3-7-20(17)25-13-11-24(12-14-25)19-6-4-10-23(15-19)16-21(26)22-18-8-9-18/h2-3,5,7,18-19H,4,6,8-16H2,1H3,(H,22,26)
• InChIKey: ILNCUKPHTSRJHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}acetamide
• IUPAC传统名: N-cyclopropyl-2-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}acetamide
• 别名: N-cyclopropyl-2-{3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.65426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4253026
• LogD (pH = 7.4): 1.3807439
• Log P: 2.286321
• 摩尔折射率: 106.8229 cm^3
• 极化性: 41.09618 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.71
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5