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

• ChemBase编号: 470013
• 分子式: C21H29ClN2O4
• 平均质量: 408.91896
• 单一同位素质量: 408.1815851
• SMILES: c1(C(=O)N2CCC(CC2)COC)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: COCC1CCN(CC1)C(=O)c1cc(Cl)ccc1OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H29ClN2O4/c1-15(25)23-11-7-18(8-12-23)28-20-4-3-17(22)13-19(20)21(26)24-9-5-16(6-10-24)14-27-2/h3-4,13,16,18H,5-12,14H2,1-2H3
• InChIKey: RECOCNUMXBSEMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3930988
• LogD (pH = 7.4): 1.393099
• Log P: 1.393099
• 摩尔折射率: 109.2136 cm^3
• 极化性: 41.974648 Å^3
• 极化表面积: 59.08 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: 0.54
• LOG S: -3.39
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4