1-(3-chlorophenyl)-4-[(3-{2-[1-(pyridine-4-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine

• ChemBase编号: 762663
• 分子式: C30H35ClN4O2
• 平均质量: 519.0775
• 单一同位素质量: 518.24485406
• SMILES: N1(C(=O)c2ccncc2)C(CCOc2cc(CN3CCN(c4cc(Cl)ccc4)CC3)ccc2)CCCC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1cccc(c1)OCCC1CCCCN1C(=O)c1ccncc1
• InChI: InChI=1S/C30H35ClN4O2/c31-26-6-4-8-28(22-26)34-18-16-33(17-19-34)23-24-5-3-9-29(21-24)37-20-12-27-7-1-2-15-35(27)30(36)25-10-13-32-14-11-25/h3-6,8-11,13-14,21-22,27H,1-2,7,12,15-20,23H2
• InChIKey: IKMIWNXVEMWELP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[(3-{2-[1-(pyridine-4-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine
• IUPAC传统名: 1-(3-chlorophenyl)-4-[(3-{2-[1-(pyridine-4-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine
• 别名: 1-(3-chlorophenyl)-4-{3-[2-(1-isonicotinoyl-2-piperidinyl)ethoxy]benzyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8292515
• LogD (pH = 7.4): 4.517732
• Log P: 4.95139
• 摩尔折射率: 149.8988 cm^3
• 极化性: 57.294876 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.15
• LOG S: -5.89
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 8