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

• ChemBase编号: 591758
• 分子式: C27H35N5O
• 平均质量: 445.5997
• 单一同位素质量: 445.28416077
• SMILES: n1n(cc(c1)CCC(=O)N(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1)C
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)CCc1cnn(c1)C
• InChI: InChI=1S/C27H35N5O/c1-22-6-3-4-8-26(22)21-31-14-11-23(12-15-31)19-32(20-24-7-5-13-28-16-24)27(33)10-9-25-17-29-30(2)18-25/h3-8,13,16-18,23H,9-12,14-15,19-21H2,1-2H3
• InChIKey: YVIPDEODYBCVHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -4.1

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.008897463
• LogD (pH = 7.4): 1.5467229
• Log P: 3.3559344
• 摩尔折射率: 144.8642 cm^3
• 极化性: 51.220528 Å^3
• 极化表面积: 54.26 Å^2