dimethyl[1-(1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)ethyl]amine

• ChemBase编号: 332143
• 分子式: C19H33N5
• 平均质量: 331.49882
• 单一同位素质量: 331.27359608
• SMILES: c1(ncc(CN2CCC(C(N(C)C)C)CC2)cn1)N1CCCCC1
• Canonical SMILES: CC(C1CCN(CC1)Cc1cnc(nc1)N1CCCCC1)N(C)C
• InChI: InChI=1S/C19H33N5/c1-16(22(2)3)18-7-11-23(12-8-18)15-17-13-20-19(21-14-17)24-9-5-4-6-10-24/h13-14,16,18H,4-12,15H2,1-3H3
• InChIKey: DXVWIFIDXVBJRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[1-(1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)ethyl]amine
• IUPAC传统名: dimethyl[1-(1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)ethyl]amine
• 别名: N,N-dimethyl-1-(1-{[2-(1-piperidinyl)-5-pyrimidinyl]methyl}-4-piperidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.4895222
• LogD (pH = 7.4): -1.0218012
• Log P: 2.5323102
• 摩尔折射率: 102.4695 cm^3
• 极化性: 38.903507 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -2.8
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5