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

• ChemBase编号: 794333
• 分子式: C26H35N5
• 平均质量: 417.5896
• 单一同位素质量: 417.28924615
• SMILES: n1n(ccc1)CCCN(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(Cc1cccnc1)CCCn1cccn1
• InChI: InChI=1S/C26H35N5/c1-23-7-2-3-9-26(23)22-29-17-10-24(11-18-29)20-30(21-25-8-4-12-27-19-25)14-6-16-31-15-5-13-28-31/h2-5,7-9,12-13,15,19,24H,6,10-11,14,16-18,20-22H2,1H3
• InChIKey: IUBUBWYCHQVJRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.068289
• LogD (pH = 7.4): -0.5460001
• Log P: 3.7118123
• 摩尔折射率: 140.2245 cm^3
• 极化性: 49.73364 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.04
• LOG S: -2.73
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 10