3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 405224
• 分子式: C23H30ClN3OS
• 平均质量: 432.0218
• 单一同位素质量: 431.17981128
• SMILES: N1(C(=O)CCC2CCN(Cc3sc(cc3)Cl)CC2)CCN(CC1)c1ccccc1
• Canonical SMILES: Clc1ccc(s1)CN1CCC(CC1)CCC(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C23H30ClN3OS/c24-22-8-7-21(29-22)18-25-12-10-19(11-13-25)6-9-23(28)27-16-14-26(15-17-27)20-4-2-1-3-5-20/h1-5,7-8,19H,6,9-18H2
• InChIKey: UGIQCBSISHXKJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: 1-(3-{1-[(5-chloro-2-thienyl)methyl]-4-piperidinyl}propanoyl)-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0912867
• LogD (pH = 7.4): 3.8681304
• Log P: 4.6824946
• 摩尔折射率: 121.1775 cm^3
• 极化性: 46.852127 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.93
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6