dimethyl({2-[3-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)phenoxy]ethyl})amine

• ChemBase编号: 547567
• 分子式: C22H37N3O
• 平均质量: 359.54868
• 单一同位素质量: 359.29366282
• SMILES: N1(C(C2CCN(Cc3cc(OCCN(C)C)ccc3)CC2)C)CCCC1
• Canonical SMILES: CN(CCOc1cccc(c1)CN1CCC(CC1)C(N1CCCC1)C)C
• InChI: InChI=1S/C22H37N3O/c1-19(25-11-4-5-12-25)21-9-13-24(14-10-21)18-20-7-6-8-22(17-20)26-16-15-23(2)3/h6-8,17,19,21H,4-5,9-16,18H2,1-3H3
• InChIKey: DKXSWXMCPYQWDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({2-[3-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)phenoxy]ethyl})amine
• IUPAC传统名: dimethyl({2-[3-({4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)phenoxy]ethyl})amine
• 别名: N,N-dimethyl-2-[3-({4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}methyl)phenoxy]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -6.264945
• LogD (pH = 7.4): -2.4467225
• Log P: 3.085395
• 摩尔折射率: 111.3119 cm^3
• 极化性: 43.630745 Å^3
• 极化表面积: 18.95 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: 3.18
• LOG S: -3.53
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 8