1-(4-{4-chloro-2-[2-(3-hydroxypropyl)piperidine-1-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one

• ChemBase编号: 635086
• 分子式: C22H31ClN2O4
• 平均质量: 422.94554
• 单一同位素质量: 422.19723516
• SMILES: C(=O)(c1c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl)N1C(CCCO)CCCC1
• Canonical SMILES: OCCCC1CCCCN1C(=O)c1cc(Cl)ccc1OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H31ClN2O4/c1-16(27)24-12-9-19(10-13-24)29-21-8-7-17(23)15-20(21)22(28)25-11-3-2-5-18(25)6-4-14-26/h7-8,15,18-19,26H,2-6,9-14H2,1H3
• InChIKey: UMPCPHHDONJLRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-chloro-2-[2-(3-hydroxypropyl)piperidine-1-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-chloro-2-[2-(3-hydroxypropyl)piperidine-1-carbonyl]phenoxy}piperidin-1-yl)ethanone
• 别名: 3-(1-{2-[(1-acetyl-4-piperidinyl)oxy]-5-chlorobenzoyl}-2-piperidinyl)-1-propanol

理论计算性质

JChem

• Acid pKa: 15.972033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7686656
• LogD (pH = 7.4): 1.7686657
• Log P: 1.7686657
• 摩尔折射率: 113.5346 cm^3
• 极化性: 43.737827 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -4.14
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6