methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)(quinolin-4-ylmethyl)amine

• ChemBase编号: 532864
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: c1(oc(cc1)C)CN1CCC(CN(Cc2c3c(ncc2)cccc3)C)CC1
• Canonical SMILES: CN(Cc1ccnc2c1cccc2)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C23H29N3O/c1-18-7-8-21(27-18)17-26-13-10-19(11-14-26)15-25(2)16-20-9-12-24-23-6-4-3-5-22(20)23/h3-9,12,19H,10-11,13-17H2,1-2H3
• InChIKey: VVKMTYDCEOZCKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)(quinolin-4-ylmethyl)amine
• IUPAC传统名: methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)(quinolin-4-ylmethyl)amine
• 别名: N-methyl-1-{1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}-N-(4-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.933629
• LogD (pH = 7.4): -0.3163796
• Log P: 3.5439851
• 摩尔折射率: 110.9443 cm^3
• 极化性: 44.133232 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.0
• LOG S: -3.11
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 6