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

• ChemBase编号: 656696
• 分子式: C27H35N5O
• 平均质量: 445.5997
• 单一同位素质量: 445.28416077
• SMILES: n1n(ccc1C)CCC(=O)N(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)CCn1ccc(n1)C
• InChI: InChI=1S/C27H35N5O/c1-22-6-3-4-8-26(22)21-30-14-10-24(11-15-30)19-31(20-25-7-5-13-28-18-25)27(33)12-17-32-16-9-23(2)29-32/h3-9,13,16,18,24H,10-12,14-15,17,19-21H2,1-2H3
• InChIKey: NUIPGUWGRBOGAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.24581979
• LogD (pH = 7.4): 1.3107599
• Log P: 3.1199837
• 摩尔折射率: 144.3311 cm^3
• 极化性: 51.22236 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.17
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 9