1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-[(2R)-2-methylpyrrolidine-2-carbonyl]piperazine

• ChemBase编号: 775220
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: C(=O)(N1CCN(CC1)CCOc1c(cc(cc1)Cl)C)[C@@]1(NCCC1)C
• Canonical SMILES: Clc1ccc(c(c1)C)OCCN1CCN(CC1)C(=O)[C@@]1(C)CCCN1
• InChI: InChI=1S/C19H28ClN3O2/c1-15-14-16(20)4-5-17(15)25-13-12-22-8-10-23(11-9-22)18(24)19(2)6-3-7-21-19/h4-5,14,21H,3,6-13H2,1-2H3/t19-/m1/s1
• InChIKey: MDRBCSDCHKZPEH-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-[(2R)-2-methylpyrrolidine-2-carbonyl]piperazine
• IUPAC传统名: 1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-[(2R)-2-methylpyrrolidine-2-carbonyl]piperazine
• 别名: 1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(2-methyl-D-prolyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6668998
• LogD (pH = 7.4): 0.08501435
• Log P: 2.5846694
• 摩尔折射率: 100.8415 cm^3
• 极化性: 39.534237 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.84
• LOG S: -4.29
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5