1-(4-{4-chloro-2-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one

• ChemBase编号: 498245
• 分子式: C22H30ClN3O3
• 平均质量: 419.9449
• 单一同位素质量: 419.19756952
• SMILES: c1(C(=O)N2CCN(CC3CC3)CC2)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCN(CC1)CC1CC1)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H30ClN3O3/c1-16(27)25-8-6-19(7-9-25)29-21-5-4-18(23)14-20(21)22(28)26-12-10-24(11-13-26)15-17-2-3-17/h4-5,14,17,19H,2-3,6-13,15H2,1H3
• InChIKey: KUKRLWHTSDCLIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-chloro-2-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-chloro-2-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenoxy}piperidin-1-yl)ethanone
• 别名: 1-{2-[(1-acetyl-4-piperidinyl)oxy]-5-chlorobenzoyl}-4-(cyclopropylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.32495123
• LogD (pH = 7.4): 1.2826595
• Log P: 1.5990089
• 摩尔折射率: 113.9122 cm^3
• 极化性: 43.899624 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.61
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5