N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase编号: 428785
• 分子式: C24H31N7O
• 平均质量: 433.54924
• 单一同位素质量: 433.25900865
• SMILES: n1nn(cn1)CCC(=O)N(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)CCn1cnnn1
• InChI: InChI=1S/C24H31N7O/c1-20-5-2-3-7-23(20)18-29-12-8-21(9-13-29)16-30(17-22-6-4-11-25-15-22)24(32)10-14-31-19-26-27-28-31/h2-7,11,15,19,21H,8-10,12-14,16-18H2,1H3
• InChIKey: XPMQNGRPWNXKDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-3-(1,2,3,4-tetrazol-1-yl)propanamide
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)-3-(1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4245093
• LogD (pH = 7.4): 0.13100909
• Log P: 1.9402193
• 摩尔折射率: 138.3128 cm^3
• 极化性: 47.704376 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.12
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 9