N-[(3-chlorophenyl)methyl]-3-(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 452520
• 分子式: C25H29ClN4O
• 平均质量: 436.97696
• 单一同位素质量: 436.20298925
• SMILES: n1(c(CN2CCC(CCC(=O)NCc3cc(Cl)ccc3)CC2)ccc1)c1cnccc1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C25H29ClN4O/c26-22-5-1-4-21(16-22)17-28-25(31)9-8-20-10-14-29(15-11-20)19-24-7-3-13-30(24)23-6-2-12-27-18-23/h1-7,12-13,16,18,20H,8-11,14-15,17,19H2,(H,28,31)
• InChIKey: PUBCEHLSQRMMKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-3-(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-3-(1-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperidin-4-yl)propanamide
• 别名: N-(3-chlorobenzyl)-3-(1-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.954598
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8143579
• LogD (pH = 7.4): 2.587971
• Log P: 4.030022
• 摩尔折射率: 135.768 cm^3
• 极化性: 49.293404 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 4.39
• LOG S: -4.84
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8