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

• ChemBase编号: 509795
• 分子式: C25H38N4O
• 平均质量: 410.59542
• 单一同位素质量: 410.30456186
• SMILES: n1n(ccc1)CCCN(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(CC1CCCO1)CCCn1cccn1
• InChI: InChI=1S/C25H38N4O/c1-22-7-2-3-8-24(22)20-27-16-10-23(11-17-27)19-28(21-25-9-4-18-30-25)13-6-15-29-14-5-12-26-29/h2-3,5,7-8,12,14,23,25H,4,6,9-11,13,15-21H2,1H3
• InChIKey: OQHVJCNVDNSOST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2251208
• LogD (pH = 7.4): -1.1842545
• Log P: 3.6236005
• 摩尔折射率: 136.0235 cm^3
• 极化性: 48.345764 Å^3
• 极化表面积: 33.53 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: 4.4
• LOG S: -2.95
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 10