4-(4-chlorophenyl)-1-[3-(morpholin-4-ylmethyl)piperidin-1-yl]butan-1-one

• ChemBase编号: 617618
• 分子式: C20H29ClN2O2
• 平均质量: 364.90946
• 单一同位素质量: 364.19175586
• SMILES: N1(C(=O)CCCc2ccc(Cl)cc2)CC(CN2CCOCC2)CCC1
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N1CCCC(C1)CN1CCOCC1
• InChI: InChI=1S/C20H29ClN2O2/c21-19-8-6-17(7-9-19)3-1-5-20(24)23-10-2-4-18(16-23)15-22-11-13-25-14-12-22/h6-9,18H,1-5,10-16H2
• InChIKey: LZVWWNSYIGUXCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-[3-(morpholin-4-ylmethyl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4-(4-chlorophenyl)-1-[3-(morpholin-4-ylmethyl)piperidin-1-yl]butan-1-one
• 别名: 4-({1-[4-(4-chlorophenyl)butanoyl]-3-piperidinyl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1219107
• LogD (pH = 7.4): 2.7337399
• Log P: 3.0550487
• 摩尔折射率: 102.2328 cm^3
• 极化性: 39.940613 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.53
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6