4-(4-{[(2-chlorophenyl)methyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase编号: 625230
• 分子式: C25H33ClN4O2
• 平均质量: 457.00812
• 单一同位素质量: 456.229204
• SMILES: N1(c2ccc(C(=O)NCCN3CCOCC3)cc2)CCC(NCc2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1ccccc1Cl)NCCN1CCOCC1
• InChI: InChI=1S/C25H33ClN4O2/c26-24-4-2-1-3-21(24)19-28-22-9-12-30(13-10-22)23-7-5-20(6-8-23)25(31)27-11-14-29-15-17-32-18-16-29/h1-8,22,28H,9-19H2,(H,27,31)
• InChIKey: VUZPJPGCMVDABQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(2-chlorophenyl)methyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC传统名: 4-(4-{[(2-chlorophenyl)methyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
• 别名: 4-{4-[(2-chlorobenzyl)amino]-1-piperidinyl}-N-[2-(4-morpholinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.689931
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8027968
• LogD (pH = 7.4): 1.3357952
• Log P: 2.9280262
• 摩尔折射率: 131.1291 cm^3
• 极化性: 50.14209 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.71
• LOG S: -4.26
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 8