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

• ChemBase编号: 502261
• 分子式: C25H35N3O
• 平均质量: 393.5649
• 单一同位素质量: 393.27801276
• SMILES: N1(Cc2c(C)cccc2)CCC(CN(Cc2cnccc2)CC2COCC2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(Cc1cccnc1)CC1CCOC1
• InChI: InChI=1S/C25H35N3O/c1-21-5-2-3-7-25(21)19-27-12-8-22(9-13-27)16-28(18-24-10-14-29-20-24)17-23-6-4-11-26-15-23/h2-7,11,15,22,24H,8-10,12-14,16-20H2,1H3
• InChIKey: BGENJWYPYQMFEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3834403
• LogD (pH = 7.4): -1.0932198
• Log P: 3.4410465
• 摩尔折射率: 120.9604 cm^3
• 极化性: 47.053818 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.21
• LOG S: -1.61
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8