1-(4-methyl-1,4-diazepan-1-yl)-3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 719915
• 分子式: C29H42N4O2
• 平均质量: 478.66938
• 单一同位素质量: 478.3307766
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCOCC3)CCN(C2)Cc2c3c(ccc2)cccc3)CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C29H42N4O2/c1-30-13-5-14-33(17-16-30)29(34)11-10-26-23-31(15-12-28(26)32-18-20-35-21-19-32)22-25-8-4-7-24-6-2-3-9-27(24)25/h2-4,6-9,26,28H,5,10-23H2,1H3/t26-,28+/m0/s1
• InChIKey: SRJSHAOVNFPQIK-XTEPFMGCSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1,4-diazepan-1-yl)-3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-(4-methyl-1,4-diazepan-1-yl)-3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propan-1-one
• 别名: 1-methyl-4-{3-[(3S*,4R*)-4-(4-morpholinyl)-1-(1-naphthylmethyl)-3-piperidinyl]propanoyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.2946715
• LogD (pH = 7.4): -0.74466234
• Log P: 2.308133
• 摩尔折射率: 143.3914 cm^3
• 极化性: 57.162235 Å^3
• 极化表面积: 39.26 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: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: 0.24
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6