N,N-dimethyl-5-{[4-(4-methylphenoxy)piperidin-1-yl]methyl}pyridin-2-amine

• ChemBase编号: 613516
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: n1c(N(C)C)ccc(CN2CCC(Oc3ccc(cc3)C)CC2)c1
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C20H27N3O/c1-16-4-7-18(8-5-16)24-19-10-12-23(13-11-19)15-17-6-9-20(21-14-17)22(2)3/h4-9,14,19H,10-13,15H2,1-3H3
• InChIKey: DFDQXUSPWBYZAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[4-(4-methylphenoxy)piperidin-1-yl]methyl}pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[4-(4-methylphenoxy)piperidin-1-yl]methyl}pyridin-2-amine
• 别名: N,N-dimethyl-5-{[4-(4-methylphenoxy)-1-piperidinyl]methyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0929471
• LogD (pH = 7.4): 2.8731675
• Log P: 3.5651042
• 摩尔折射率: 100.2113 cm^3
• 极化性: 38.150707 Å^3
• 极化表面积: 28.6 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: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -3.63
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5