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

• ChemBase编号: 433935
• 分子式: C22H32ClN3O3
• 平均质量: 421.96078
• 单一同位素质量: 421.21321958
• SMILES: c1(C(=O)N2CC(CC2)N(CC)CC)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cc(Cl)ccc1OC1CCN(CC1)C(=O)C)CC
• InChI: InChI=1S/C22H32ClN3O3/c1-4-24(5-2)18-8-11-26(15-18)22(28)20-14-17(23)6-7-21(20)29-19-9-12-25(13-10-19)16(3)27/h6-7,14,18-19H,4-5,8-13,15H2,1-3H3
• InChIKey: XWKXXWWAISRYND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-chloro-2-[3-(diethylamino)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-chloro-2-[3-(diethylamino)pyrrolidine-1-carbonyl]phenoxy}piperidin-1-yl)ethanone
• 别名: 1-{2-[(1-acetyl-4-piperidinyl)oxy]-5-chlorobenzoyl}-N,N-diethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6928799
• LogD (pH = 7.4): -0.30361268
• Log P: 1.6517744
• 摩尔折射率: 116.003 cm^3
• 极化性: 44.62033 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 1.82
• LOG S: -2.37
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3